DIVISION OF PHYSICAL CHEMISTRY (PHYS)

Final Program, 222nd ACS National Meeting
Chicago, Illinois
August 26-30, 2001

R. M. Stratt, Program Chair

This program (with room assignments) is also available from the ACS web site: http://schedule.acs.org/meetings/programPages/phys.htm. ACS also provides a search tool for the Fall meeting.

OTHER SYMPOSIA OF INTEREST:
QM/MM Methods (see Division of Computers in Chemistry, Sun, Mon, Tue, Wed)
Radiation Research: From the Science Laboratory to the Real World (see Division of Chemical Education, Tue, Wed, Thu)
State of the Art: Semiconductor and Metal Nanoparticles for Light Energy Conversion (see Division of Chemical Education, Mon, Tue)
Rowland Award Symposium (see Division of Nuclear Chemistry & Technology, Mon, Tue, Wed)
 

Three-Dimensional Silicon-Oxygen Cages (polyhedral oligomeric silsesquioxanes, POSS): Materials for the 21st Century (see Materials Chemistry Secretariat, Sun, Mon, Tue)
 

SOCIAL EVENT:
Social Hour: Wed
BUSINESS MEETING: Sun

SUNDAY MORNING

Section A

What Can We Really Learn About Condensed Phases from Clusters?
Solvation Effects on Molecular and Electronic Structure (Spectroscopy)

B. C. Garrett and D. Ray, Organizer
T. S. Zwier, Presiding
8:00 1. Cluster spectroscopy and its molecular-scale insight to solvation effects. T. S. Zwier
8:20 2. Incipient charge redistribution in clusters: An exploratory study. D. W. Pratt
9:00 3. Probing the solvation of complex and multiply charged anions in the gas phase using photodetachment photoelectron spectroscopy. L. Wang, X. Wang, X. Yang
9:40 4. Selective interactions in cluster ion complexes. J. M. Lisy, C. A. Corbett, B. Forinash
10:00 Intermission.
10:20 5. Comparison of excess electron relaxation dynamics in water and water clusters. M. Johnson
11:00 6. Ice particles: Surface properties and interactions with adsorbates. V. Buch, J. P. Devlin, N. Uras, J. Sadlej
11:40 7. Heterogeneous effects in liquid structure and dynamics. J. Cao

Section B

Computational Chemistry in the Undergraduate Curriculum. I.

Cosponsored with Division of Chemical Education, and Division of Computers in Chemistry
H. Jonsson, Organizer
F. Rioux, Organizer, Presiding
8:30 Introductory Remarks.
8:40 8. Computational chemistry, broadly defined, across the undergraduate curriculum W. F. Coleman
9:20 9. Computational chemistry in the undergraduate curriculum: Dreams and practice. T. J. Zielinski
10:00 Intermission.
10:20 10. Computational methods throughout the curriculum at Duquesne University. J. D. Madura
11:00 11. WebMO: Visualizing computational chemistry on the world wide web. W. F. Polik, J. R. Schmidt
11:40 12. From wetlabs to weblabs: Enhancing learning in Physical Chemistry labs using the web. T. K. Whittingham, R. J. Magyar, K. Burke

Section C

Molecular Electronics
Molecular Nanostructures I

P. Avouris, Organizer
M. A. Ratner, Organizer, Presiding
8:20 13. Current flow in molecular nanostructures. S. Datta, A. W. Ghosh, P. Damle
9:00 14. Carbon nanoelectronics. P. L. McEuen
9:40 15. High efficiency electrophosphorescent OLEDs. P. I. Djurovich, V. Adamovich, M. E. Thompson, C. Adachi, M. A. Baldo, S. R. Forrest, R. C. Kwong
10:00 Intermission.
10:20 16. Long-range energy and electron transfer in oligomers, on surfaces, and in films M. Sykora, S. Trammell, J. Yang, C. Fleming, J. Papanikolas, T. J. Meyer
11:00 17. Molecular electronics circuitry and scaling. J. Heath, M. Diehl, K. Nielson, F. Stoddart, Y. Luo, A. Star, J. Jeppesen

Section D

Three-Dimensional Silicon-Oxygen Cages: Materials for the 21st Century

Cosponsored with Division of Inorganic Chemistry, Division of Polymer Chemistry, and Materials Chemistry Secretariat
M. S. Gordon and M. Banaszak Holl, Organizer
M. Banaszak Holl, Organizer, Presiding
8:20 18. Ab initio study of silsesquioxanes. T. Kudo, M. S. Gordon
9:00 19. First principles study of silsesquioxanes. R. Pandey
9:40 20. Conformations of POSS monomers in the gas phase. M. T. Bowers
10:20 Intermission.
10:40 21. Nuclear quantum effects in hydrogen transfer reactions for the synthesis of polyhedral oligomeric silsesquioxanes. S. Hammes-Schiffer, S. P. Webb, T. Iordanov
11:20 22. Atomic hydrogen in silsesquioxane cages: Results and hypotheses. I. Carmichael, R. M. Macrae, M. Paech

SUNDAY AFTERNOON

Section A

What Can We Really Learn About Condensed Phases from Clusters?
Solvation Effects on Reactions - Reaction Dynamics, Time-Resolved Solvation

B. C. Garrett and D. Ray, Organizer
D. G. Truhlar, Presiding
1:40 23. Chemical dynamics in the condensed phase. D. G. Truhlar
2:00 24. What can clusters tell us about proton transport in water? G. A. Voth
2:40 25. Solvation effects on dynamics in anion clusters. D. M. Neumark, A. V. Davis, R. Wester, A. E. Bragg
3:20 Intermission.
3:40 26. Solvent-induced dynamics in size-selected cluster anions. W. C. Lineberger, R. Parson, T. Sanford, M. A. Thompson, S. Y. Han, A. Sanov, N. Delaney, J. Faeder
4:20 27. Solvation dynamics in mixed bulk liquids and clusters. B. M. Ladanyi
5:00 28. Dynamical tests of the nucleation kinetics of water. G. K. Schenter, S. M. Kathmann, B. C. Garrett

Section B

Computational Chemistry in the Undergraduate Curriculum. II

Cosponsored with Division of Chemical Education, and Division of Computers in Chemistry
F. Rioux, Organizer
H. Jonsson, Organizer, Presiding
1:40 29. Using computation and visualization in physical chemistry. M. L. Caffery
2:20 30. Computational experiments in the chemistry curriculum. Z. L. Gasyna
3:00 31. Computational chemistry in the physical chemistry curriculum. J. M. Smith
3:20 Intermission.
3:40 32. Visualizing quantum mechanics: A dynamic base for teaching chemical bonding. R. Kosloff, G. Ashkenazi
4:20 33. Integrating quantum mechanical simulations into the undergraduate chemistry curriculum. G. Ashkenazi, R. Kosloff
5:00 34. Lewis structures and localized orbitals: What is the nature of the P-O bond? J. M. Brom

Section C

Molecular Electronics
Molecular Transport I

M. A. Ratner, Organizer
P. Avouris, Organizer, Presiding
1:40 35. Carbon nanotube based for molecular computing. C. M. Lieber
2:20 36. Carbon nanotube field-effect transistors and logic devices. R. Martel, V. Derycke, J. Appenzeller, P. H. -. Wong, P. Avouris
3:00 37. Measuring and controlling molecular-scale properties for molecular electronics. P. S. Weiss, J. M. Tour, D. L. Allara
3:40 Intermission.
4:00 38. Carbon nanotube molecular wires: Recent progress in synthesis, characterization and devices H. Dai
4:40 39. Carbon nanotubes as field emission device and electromechanical sensor: Results from first-principles simulations. A. Maiti, J. Andzelm, N. Tanpipat, P. von Allmen

Section D

Three-Dimensional Silicon-Oxygen Cages: Materials for the 21st Century. II

Cosponsored with Division of Inorganic Chemistry, Division of Polymer Chemistry, and Materials Chemistry Secretariat
M. Banaszak Holl, Organizer
M. S. Gordon, Organizer, Presiding
1:40 40. Ti-containing silsesquioxanes: NMR properties and acidity. J. A. Tossell
2:20 41. Spherosiloxane cluster-based monolayers on gold and silicon surfaces. M. M. Banaszak Holl, K. Nicholson, K. Schneider
3:00 42. Photochemistry in thin silsesquioxane films. H. Dai
3:40 Intermission.
4:00 43. Molecular dynamics simulations of POSS-containing polymers. B. L. Farmer, R. J. Berry, R. K. Bharadwaj
4:40 44. Insertion mechanism of N2 and O2 into Tn(n= 8, 10, 12)-silsesquioxanes framework B. L. Tejerina, M. S. Gordon

MONDAY MORNING

Section A

What Can We Really Learn About Condensed Phases from Clusters?
Intermolecular Interactions

B. C. Garrett and D. Ray, Organizer
G. Scoles, Presiding
8:00 45. Overview of what we learn from clusters about the role of three-body forces in condensed matter systems. G. Scoles
8:20 46. Development of transferable interaction potentials for water: The lessons learned from clusters. S. S. Xantheas, C. J. Burnham
9:00 47. Water pair potential from spectroscopic experiments. C. J. Leforestier, L. B. Braly, R. S. Fellers, C. Keoshian, R. J. Saykally
9:40 48. Nucleation kinetics and thermodynamics: From clusters to condensed phases. S. M. Kathmann, G. K. Schenter, B. C. Garrett
10:00 Intermission.
10:20 49. IR spectroscopy of complexes in helium nanodroplets: A step towards the condensed phase. K. Nauta, B. E. Applegate, D. T. Moore, R. E. Miller
11:00 50. Dynamics and reactions in water and ice. I. Ohmine
11:40 51. From water clusters to ice polymorphs. C. J. Burnham, S. S. Xantheas

Section B

Computational Chemistry in the Undergraduate Curriculum. III

Cosponsored with Division of Chemical Education, and Division of Computers in Chemistry
H. Jonsson and F. Rioux, Organizer
A. Grushow and M. L. Caffery, Presiding
8:20 52. Agony and ecstasy of using molecular dynamics to teach physical chemistry. S. M. Auerbach
9:00 53. Computational physical chemistry for the undergraduate curriculum: Maple-assisted applications. M. V. Scarlete
9:40 54. Computer simulations of chemical dynamics. P. L. Holt, S. L. Cooke
10:00 Intermission.
10:20 55. Molecular modeling as a teaching-learning tool in organic chemistry. G. O. Spessard
11:00 56. Computational assignments in organic chemistry: An evolution. C. P. Schaller, K. J. Graham, J. B. Klassen

Section C

Molecular Electronics
Molecular Transport II

P. Avouris and M. A. Ratner, Organizer
R. T. Hayes, Presiding
8:20 57. Electrical conductance of individual small molecules. N. D. Lang, P. Avouris
9:00 58. Microscopic switching of a molecular memory device. D. Tomanek
9:40 59. Molecular switch strategies for covalently linked trichromophoric systems based on photoinduced electron and triplet-triplet energy transfers. R. T. Hayes, M. R. Wasielewski
10:00 Intermission.
10:20 60. Conformational changes, charging, and electrical conduction in molecular wires G. Kirczenow, E. Emberly
11:00 61. Toward single-molecule electronic devices. J. Michl, T. F. Magnera, J. R. Smith, J. Pecka, A. Reisinger, M. Trujillo, J. R. Miller, J. P. Kirby

Section D

Dissociative Recombination of Molecules with Electrons
Ionization

S. L. Guberman, Organizer
M. R. Flannery, Presiding
8:05 Introductory Remarks.
8:20 62. State-selected associative ionization as a probe of the molecular dissociative channels. X. Urbain
9:00 63. Associative ionization with cold atoms. O. Dulieu
9:20 64. Molecular autoionization and predissociation as "Inverse" dissociative recombination. R. N. Zare, I. M. Konen, R. Zhao
10:00 Intermission.
10:20 65. Mode-dependent vibrational autoionization in ammonia. S. T. Pratt, J. A. Bacon, C. A. Raptis
11:00 66. Impulsive photodissociation dynamics. R. Kosloff
11:30 67. Dissociative recombination of slow electrons and molecular oxygen ions in the strong laser field. M. G. Golubkov, G. V. Golubkov, A. N. Romanov

Section E

Signal Processing in Chemistry
Methods of Spectral Analysis

V. Mandelshtam and A. J. Shaka, Organizer
J. C. Hoch, Presiding
8:30 Introductory Remarks.
8:40 68. Fourier analysis by maximum entropy. R. Silver
9:20 69. Filter-Diagonalization for chemistry. D. Neuhauser, S. Anderson
10:00 70. RRT: The Regularized Resolevent Transform for high resolution spectral analysis. J. Chen, A. J. Shaka, V. A. Mandelshtam
10:20 Intermission.
10:40 71. New methods of signal processing with application to theoretical and experimental signals arising in chemical studies. H. S. Taylor
11:20 72. Recent advances in multiscale signal/image representation. D. Donoho

Three-Dimensional Silicon-Oxygen Cages (polyhedral oligomeric silsesquioxanes, POSS): Materials for the 21st Century I

Cosponsored with Materials Chemistry Secretariat

State of the Art: Semiconductor and Metal Nanoparticles for Light Energy Conversion
Optical Effects in Metal Nanoparticles

Cosponsored with Division of Chemical Education

MONDAY AFTERNOON

Section A

What Can We Really Learn About Condensed Phases from Clusters?
Thermodynamic Properties and Phase Transitions

B. C. Garrett and D. Ray, Organizer
R. S. Berry, Presiding
1:20 73. Thermodynamics of small systems: How is it different? R. S. Berry
1:40 74. Connections between structure, thermodynamics, and dynamics of finite systems and bulk material D. J. Wales
2:20 75. Melting behavior of Lennard-Jones and water clusters. K. D. Jordan
3:00 76. Symmetry in order-disorder phase changes of molecular clusters. A. Proykova, S. Pisov, R. S. Berry
3:20 Intermission.
3:40 77. Fundamental properties of bulk water from cluster data. J. V. Coe
4:20 78. Large water clusters as a stage in the condensed phase connection. J. P. Devlin, V. Buch, J. Sadlej
5:00 79. Calorimetric properties of an interconnected array of benzene clusters. E. Roduner, G. Zhao, B. Gross, H. Dilger

Section B

Computational Chemistry in the Undergraduate Curriculum. IV

Cosponsored with Division of Chemical Education, and Division of Computers in Chemistry
F. Rioux and H. Jonsson, Organizer
J. D. Madura and T. J. Zielinski, Presiding
1:40 80. Introducing molecular modeling to organic, inorganic, and bio-chemists J. H. Jensen
2:20 81. Molecular modeling in the general chemistry laboratory. M. Azam, M. A. Parker
2:40 82. Computer lab exercises based on Mathematica in general chemistry. H. Jonsson
3:00 Intermission.
3:20 83. Structure, thermodynamics, and kinetics: Computer modeling R. L. DeKock
4:00 84. Integrated computational and experimental research for honors general chemistry at Duquesne University. J. D. Evanseck

Section C

Molecular Electronics
Molecular Nanostructures II

P. Avouris and M. A. Ratner, Organizer
M. C. Lonergan, Presiding
1:40 85. Manipulation and analysis of DNA molecules in nanofluidic systems. H. G. Craighead, S. W. P. Turner, J. Han, M. Cabodi
2:20 86. Monodisperse nanocrystals as molecular-scale electronic building blocks. C. B. Murray, C. T. Black, S. Sun
3:00 87. Novel biosensors based on force discrimination between molecules. R. J. Colton, C. L. Cole, M. P. Malito, M. M. Miller, M. Natesan, M. A. Piani, P. E. Sheehan, C. R. Tamanaha, L. J. Whitman
3:40 Intermission.
4:00 88. Polyelectrolyte mediated redox chemistry and interfaces between dissimilarly doped conjugated polymers. M. C. Lonergan, B. Langsdorf, C. Cheng
4:20 89. Self assembly and electrical characterization of metal nanowires for nanoscale and molecular electronics. T. Mayer, T. E. Mallouk, S. Goldstein, C. D. Keating, T. N. Jackson

Section D

Dissociative Recombination of Molecules with Electrons
Molecular dissociation dynamics

S. L. Guberman, Organizer
A. F. Wagner, Presiding
1:40 90. Dynamics of three-body dissociative recombination of dihydrides. S. Datz, C. R. Vane, R. Thomas, S. Rosén, M. Larsson, W. van der Zande
2:20 91. Photodissociation and unimolecular dissociation of molecules. R. Schinke
3:00 92. Three body kinematical correlation in the dissociative recombination of H3+. D. Zajfman, D. Strasser, L. Lammich, S. Krohn, M. Lange, H. Kreckel, J. Levin, D. Schwalm, A. Wolf
3:40 Intermission.
4:00 93. Molecular photodissociation and dissociative recombination. G. G. Balint-Kurti, J. N. Harvey, A. Brown
4:40 94. Electronic accessibility of product channels in photodissociation: Implications for dissociative recombination processes. L. J. Butler

Section E

Signal Processing in Chemistry
Quantum Dynamics and Control

A. J. Shaka, Organizer
V. Mandelshtam, Organizer, Presiding
1:40 95. Optimal Hamiltonian identification: The synthesis of quantum optimal control and inversion. H. Rabitz
2:20 96. Toward molecular logic machines using pump-probe spectroscopy. F. Remacle
3:00 Intermission.
3:20 97. Self-adaptive filtering methods in numerical path integration. J. D. Doll, D. L. Freeman
4:00 98. New methods and applications of numerical inversion of the Laplace transform. E. Pollak
4:40 99. Spectral analysis of Chebyshev signals in calculating bound and resonance levels of polyatomic molecules. H. Guo

Rowland Award Symposium
Atmospheric Chemistry I

Cosponsored with Division of Nuclear Chemistry & Technology

State of the Art: Semiconductor and Metal Nanoparticles for Light Energy Conversion
Semiconductor Nanostructures

Cosponsored with Division of Chemical Education

MONDAY EVENING

Sci-Mix

R. M. Stratt, Presiding
8:00 - 10:00
205, 207, 213, 216-217, 221-222, 225-226, 229, 233, 237, 240, 243-245, 251-252, 255-256, 263, 266-267, 269, 273-275, 282-283, 286-287, 291, 295, 300-301, 303, 312, 314, 316, 321, 326, 330, 332, 336, 338, 343-347, 355, 357. See subsequent listings.
 
  • Clusters and Aerosols.
  • Gas-Phase Spectroscopy and Dynamics.
  • Condensed-Phase Spectroscopy and Dynamics.
  • Quantum Chemistry and Dynamics.
  • Molecular Electronics and Electronic Materials.
  • Colloids, Surfaces, Interfaces, and Nanoscale Materials
  • Biophysical Chemistry.
  • General Physical Chemistry.

    • TUESDAY MORNING

    Section A

    What Can We Really Learn About Condensed Phases from Clusters?
    Properties of Solids - Evolution of the Metallic State and Crystal Growth

    B. C. Garrett and D. Ray, Organizer
    J. Jellinek, Presiding
    8:00 100. Properties of solids: Evolution of the metallic state and crystal growth. J. Jellinek
    8:20 101. Growth and reactivity of metals, metal compounds, and alloys: Evolution of the nanoscale and bulk condensed state A. W. Castleman Jr.
    9:00 102. Understanding solids using clusters and quantum tunneling of magnetization in cluster-solids. S. N. Khanna
    9:40 103. Is the stability of Mg4 a "chemical" effect? G. Scoles
    10:00 Intermission.
    10:20 104. Bond energies of molecular fragments to metal clusters. P. B. Armentrout, R. Liyanage
    11:00 105. Photoelectron spectroscopy of cluster anions. K. H. Bowen Jr.
    11:40 106. Electronic and structural evolution of transition metal clusters from anion photoelectron spectroscopy. S. Liu, H. Zhai, L. Wang

    Section B

    Computational Chemistry in the Undergraduate Curriculum. V

    Cosponsored with Division of Chemical Education, and Division of Computers in Chemistry
    F. Rioux and H. Jonsson, Organizer
    W. F. Coleman and R. L. DeKock, Presiding
    8:20 107. Undergraduate introduction to computational chemistry through research projects. A. L. Parrill, P. K. Bridson, T. R. Cundari
    9:00 108. Using a computer to learn NMR spectroscopy. A. Grushow, A. J. Brandolini
    9:40 109. Site-wide access: Computational chemistry for every undergraduate. G. D. Purvis III
    10:00 Intermission.
    10:20 110. NBO 5.0: New frontiers of localized analysis for NMR properties and transition metal bonding F. Weinhold
    11:00 111. Use of computers in the undergraduate physical chemistry course. H. Metiu
    11:40 112. Computer-assisted learning in quantum chemistry. F. Rioux

    Section C

    First Principles Simulation of Chemical Dynamics. I

    Cosponsored with Division of Computers in Chemistry
    R. Car and T. J. Martínez, Organizer, Presiding
    8:20 113. First principles dynamics related to combustion. E. A. Carter, R. L. Hayes, A. Andersen
    9:00 114. Car-Parrinello simulations of the disordering of ice and dissociation of HCl, relevant to stratospheric chemistry Y. Mantz, F. M. Geiger, L. T. Molina, M. J. Molina, B. Trout
    9:20 115. Modeling liquids under pressure and in a biological environment. G. Galli
    10:00 Intermission.
    10:20 116. Dynamical processes of reactions, excitations, and transport in nanoscale systems: Clusters, wires, and DNA U. Landman
    11:00 117. Dynamical density functional study of the multistep CO insertion into zirconium-carbon bonds anchored to a calix[4]arene moiety. F. De Angelis, S. Fantacci, A. Sgamellotti, N. Re
    11:20 118. Adsorption and diffusion at metal oxide surfaces. A. Selloni

    Section D

    Dissociative Recombination of Molecules with Electrons
    Theory

    S. L. Guberman, Organizer, Presiding
    8:20 119. Wave packet studies of dissociative recombination. A. E. Orel
    9:00 120. Stark mixing in dissociative recombination. M. R. Flannery, D. Vrinceanu
    9:40 121. Analytical treatment of the K-matrix integral equation. H. Nakamura
    10:20 Intermission.
    10:40 122. Extension of the quantum defect theory and its application to electron and molecular ion collisions. H. Takagi
    11:20 123. Channel mixing effects in dissociative recombination and related processes. I. F. Schneider, A. Suzor-Weiner

    Section E

    Signal Processing in Chemistry
    NMR data processing

    V. A. Mandelshtam, Organizer
    A. J. Shaka, Organizer, Presiding
    8:20 124. Practical aspects of applying linear prediction to NMR spectroscopy. H. Gesmar, J. J. Led
    9:00 125. XFT: Extended Fourier Transform, multi-dimensional NMR spectral estimation G. S. Armstrong, V. A. Mandelshtam
    9:20 126. Maximum Entropy processing of NMR diffusion experiments: Application to molecular interaction measurements. M. A. Delsuc, T. Gostan, T. E. Malliavin
    10:00 Intermission.
    10:20 127. Constant time NMR signals processed by the Filter Diagonalization Method. A. A. De Angelis, J. Chen, V. A. Mandelshtam, A. J. Shaka
    10:40 128. Nonlinearity of linear prediction. J. C. Hoch, A. S. Stern
    11:20 129. "Parallel" processing of several FIDs by the filter diagonalization method: Identifying signals in noisy data. J. E. Curtis, V. A. Mandelshtam, A. J. Shaka
    11:40 Concluding Remarks.

    Rowland Award Symposium
    Nuclear and Radiochemistry I

    Cosponsored with Division of Nuclear Chemistry & Technology

    State of the Art: Semiconductor and Metal Nanoparticles for Light Energy Conversion
    Photochemical Solar Cells

    Cosponsored with Division of Chemical Education

    TUESDAY AFTERNOON

    Section A

    What Can We Really Learn About Condensed Phases from Clusters?
    Heterogeneous Catalysis

    B. C. Garrett and D. Ray, Organizer
    B. C. Gates, Presiding
    1:40 130. Supported metal cluster catalysts: Progress and perspectives. B. C. Gates
    2:00 131. Clusters on oxides: A coupled system. N. Nilius, N. Ernst, H. Freund
    2:40 132. Density functional studies of heterogeneous catalysts by means of cluster models. N. Rösch
    3:20 Intermission.
    3:40 133. How different are mechanisms of chemical reactions on atoms and clusters compared to their bulk analogs? U. Heiz, S. Abbet, H. Häkkinen, U. Landman, G. Pacchioni
    4:20 134. Nanocluster catalyzed reactions. H. Hakkinen, U. Landman
    5:00 135. Band gap evolution in the (MgO)n (n=1-5) clusters and instability of the polar (111) surface of MgO. M. S. Gutowski, P. Skurski, X. Li, L. Wang

    Section B

    Physical Chemistry of Gas-Particle Interactions
    I-Overview

    V. H. Grassian, Organizer
    J. T. Roberts, Organizer, Presiding
    1:35 Introductory Remarks.
    1:40 136. Steady state homogeneous nucleation rate and primary particle size distribution. R. B. McClurg
    2:20 137. Surface segregation of bromine in bromide doped NaCl: Implications for particle chemistry and the seasonal variations in Arctic ozone. J. C. Hemminger, S. Ghosal, K. Inazu
    3:00 Intermission.
    3:20 138. Mass and thermal accommodation coefficients of H2O(g) on liquid water as a function of temperature. Y. Q. Li, P. Davidovits, Q. Shi, J. T. Jayne, C. E. Kolb, D. R. Worsnop
    4:00 139. Thin film water. G. E. Ewing
    4:40 140. Size and composition measurements of individual ultrafine particles by aerosol mass spectrometry. M. V. Johnston, D. B. Kane

    Section C

    First Principles Simulation of Chemical Dynamics. II

    Cosponsored with Division of Computers in Chemistry
    T. J. Martínez and R. Car, Organizer
    G. Galli and A. I. Krylov, Presiding
    1:40 141. First principles simulation beyond the Born-Oppenheimer approximation. D. Marx
    2:20 142. Ab initio studies of cis-trans photoisomerization dynamics. J. Quenneville, T. J. Martínez
    2:40 143. Reaction coordinate mapping for ultrafast photo-induced chemical reactions. M. Olivucci
    3:00 Intermission.
    3:20 144. Density matrix treatment of collision- and photo-induced electronic energy and charge transfer. D. A. Micha
    4:00 145. Pseudospectral ab initio methods for electronically excited states. D. K. Malick, T. Martinez
    4:20 146. Coupled Electronic-Ionic Monte Carlo. M. D. Dewing, D. M. Ceperley

    Section D

    Dissociative Recombination of Molecules with Electrons
    Storage Rings

    S. L. Guberman, Organizer
    E. Herbst, Presiding
    1:40 147. Studies of electron-molecular ion dissociative recombination using ion storage rings. M. Larsson
    2:20 148. Dissociative recombination of atmospherically relevant ions. W. J. van der Zande
    3:00 149. An electrostatic storage ring for the research of electron-ion collisions at KEK. T. Tanabe, K. Chida, K. Noda, I. Watanabe
    3:20 150. Dissociative recombination of vibrationally excited levels of O2+. P. C. Cosby, J. R. Peterson, D. L. Huestis
    3:40 Intermission.
    4:00 151. Electron collision studies on CN+, HCN+/HNC+, CN- and C4- A. Le Padellec
    4:40 152. Electron induced vibrational cooling of the hydrogen molecular ions H2+ and D2+. S. Krohn, H. Kreckel, L. Lammich, M. Lange, D. Schwalm, D. Strasser, A. Wolf, D. Zajfman

    Section E

    Molecular Electronics
    Molecular Electronics Concepts

    M. A. Ratner, Organizer
    P. Avouris, Organizer, Presiding
    1:40 153. Influence of miniaturization of carbon nanotubes on their electronic and electrical transport properties. A. Rochefort
    2:20 154. Molecular logic machines. R. D. Levine
    3:00 Intermission.
    3:20 155. Multiporphyrin arrays as molecular electronic gates. R. K. Lammi, A. Ambroise, T. Balasubramanian, J. R. Diers, R. W. Wagner, D. F. Bocian, J. S. Lindsey, D. Holten
    3:40 156. Catching molecular devices in action by determination of transient molecular structure using laser pump/x-ray probe XAFS. L. X. Chen, G. Jennings, T. Liu, D. V. Scaltrio, G. J. Meyer
    4:00 157. Theoretical modeling of molecular electronic device elements. R. Pati, S. P. Karna

    Radiation Research: From the Science Laboratory to the Real World
    New Instruments and Techniques for Radiation Research

    Cosponsored with Division of Chemical Education

    Rowland Award Symposium
    Atmospheric Chemistry II

    Cosponsored with Division of Nuclear Chemistry & Technology

    WEDNESDAY MORNING

    Section A

    Stereochemistry in Aligned Environments. I

    D. J. Nesbitt, Organizer
    A. M. Wodtke, Organizer, Presiding
    8:30 Introductory Remarks.
    8:40 158. Peter Andresen: An appreciation of his contributions to molecular physics. R. Schinke
    9:20 159. Selective energy transfer: Geometric specificity. C. Wittig
    10:00 160. Vibrationally-mediated dissociation of H2O molecules inside (H2O)2 and Ar-H2O complexes: Spectroscopy, dynamics, and alignment effects S. Nizkorodov, M. Ziemkiewicz, A. E. W. Knight, T. L. Myers, O. Votava, D. J. Nesbitt
    10:20 Intermission.
    10:40 161. Reaction of overtone excited methane with atomic chlorine: State-to-state differential cross sections and vector correlations. Z. H. Kim, H. A. Bechtel, R. N. Zare
    11:20 162. State-selective photo-decomposition of ClNO in the region 295-355 nm. D. Baugh, E. Torres, B. Alleyne
    11:40 163. Alignment and orientation in the H + H2O Reaction. G. C. Schatz, D. Troya, G. Lendvay

    Section B

    Physical Chemistry of Gas-Particle Interactions
    II-Nucleation, Theory and Experiment

    V. H. Grassian and J. T. Roberts, Organizer
    H. C. Allen, Presiding
    8:20 164. Reactive systems at the onset of microsolvation. K. R. Leopold, D. L. Fiacco, S. W. Hunt, K. Higgins, C. S. Brauer, M. Craddock
    9:00 165. Stability properties of C_n (n=1-6) dicationic carbon clusters. A. F. Jalbout, H. J. Hogreve
    9:20 166. Size effect of hematite and corundum inclusions as heterogeneous nuclei for aqueous ammonium sulfate particles. S. T. Martin, J. Han, H. Hung
    10:00 Intermission.
    10:20 167. Role for nitrate radical in gas-particle conversion for mixed biogenic and anthropogenic emissions. J. B. Miller
    10:40 168. Hygroscopicity and volatility of nanoparticles studied by Nano TDMA. H. Sakurai, K. Park, M. Zuk, D. B. Kittelson, P. H. McMurry
    11:00 169. Aerosols in prebiotic chemistry. C. M. Dobson, G. B. Ellison, A. F. Tuck, V. Vaida

    Section C

    First Principles Simulation of Chemical Dynamics. II

    Cosponsored with Division of Computers in Chemistry
    T. J. Martínez, Organizer
    R. Car, Organizer, Presiding
    K. Burke, Presiding
    8:20 170. First-principle molecular dynamic simulations along the intrinsic reaction paths. T. Ziegler, A. Michalak
    9:00 171. Size-consistent wave functions for bond-breaking: The equation-of-motion spin-flip model. A. I. Krylov
    9:20 172. First-principles simulations of shock front propagation in liquid deuterium. F. Gygi, G. Galli
    10:00 Intermission.
    10:20 173. Transition path sampling and the pathways to auto ionization of a water molecule in liquid water. D. Chandler, C. Dellago, P. Geissler
    11:00 174. Long time scale dynamics using DFT and the Dimer method: Application to boron clustering in silicon. G. Henkelman, B. P. Uberuaga, H. Jonsson
    11:20 175. Action-derived molecular dynamics: A powerful tool for investigating rare events. D. Passerone, D. Atkah, M. Parrinello

    Section D

    Dissociative Recombination of Molecules with Electrons
    Astrophysics and Ionospheres

    S. L. Guberman, Organizer
    N. Adams, Presiding
    8:20 176. Dissociative recombination in planetary and cometary aeronomy. T. E. Cravens
    9:00 177. Dissociative recombination in interstellar clouds. E. Herbst
    9:40 178. Dissociative recombination and deuterium fractionation in interstellar clouds. E. M. Roueff
    10:20 Intermission.
    10:40 179. Absolute cross sections for state-selected reactions of O+ (4S, 2D, 2P) C. Ng
    11:20 180. Great enhancements in dissociative electron attachment to chlorine-containing molecules adsorbed on H2O/NH3 ice. Q. Lu, L. Sanche
    11:40 181. Electronic dissociative recombination of an ion of astrophysical interest : Quantum chemical calculations. D. Talbi

    QM/MM Methods
    Session 6Cosponsored with Division of Computers in Chemistry

    Radiation Research: From the Science Laboratory to the Real World
    Radiation Effects and Consequences

    Cosponsored with Division of Chemical Education

    Rowland Award Symposium
    Spectroscopy and Modeling

    Cosponsored with Division of Nuclear Chemistry & Technology

    WEDNESDAY AFTERNOON

    Section A

    Stereochemistry in Aligned Environments. IIA. M. Wodtke, Organizer
    D. J. Nesbitt, Organizer, Presiding
    1:40 182. Strong field molecular control. P. B. Corkum
    2:20 183.     On the control of external molecular modes with laser and STM fields. T. Seideman
    3:00 184.     Spectral hole-burning of dye-molecules in nanopores: Electric field and pressure effects. B. J. Prince, P. Geissinger
    3:20 Intermission.
    3:40 185. Deceleration, trapping, and storing neutral dipolar molecules G. Meijer
    4:20 186.     Manipulating molecules via combined electrostatic and pulsed nonresonant laser fields. B. Friedrich

    Section B

    Physical Chemistry of Gas-Particle Interactions
    III-Interfacial Chemistry

    J. T. Roberts and V. H. Grassian, Organizer
    C. J. Pursell, Presiding
    1:40 187. Gas-particle interactions relevant to organic atmospheric aerosols. V. Vaida
    2:20 188. Reactive uptake of atmospheric oxidants by proxies for organic aerosols: Uptake coefficients, gas phase, and surface bound products Y. Rudich
    3:00 189. ìHydrocarbon films as models for organic aerosolsî. X. Zhang, E. B. Jochnowitz, T. G. Lindeman, S. Simpson, B. Ellison
    3:20 Intermission.
    3:40 190. Uptake of SO2, H2O2 and Oxygenated Organics by Ice Surfaces under Conditions of the Free Troposphere J. Abbatt, O. Sokolov, S. Clegg
    4:20 191. Reactivity and biological activity of PAH on respirable particles. R. Kristovich, P. Dutta, H. C. Allen, W. J. Waldman, M. V. Williams, J. F. Long
    4:40 192. High-temperature surface chemistry of soot nanoparticles. K. J. Higgins, H. Jung, D. B. Kittelson, J. T. Roberts, M. R. Zachariah

    Section C

    First Principles Simulation of Chemical Dynamics. IV

    Cosponsored with Division of Computers in Chemistry
    T. J. Martínez and R. Car, Organizer
    M. Olivucci and S. Hammes-Schiffer, Presiding
    1:40 193. Photochemistry from first principles Quantum molecular dynamics. M. Ben-Nun, T. J. Martinez
    2:20 194. Mixed quantum-classical dynamics via interacting trajectories: A method for performing ab-initio non-adiabatic molecular dynamics. J. Schofield
    2:40 195. Extended space Car-Parrinello molecular dynamics. N. Marzari, R. Car
    3:00 Intermission.
    3:20 196. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, A. D. Daniels, G. E. Scuseria, M. J. Frisch
    4:00 197. Mixed molecular orbital and multiconfiguration valence bond (MOVB) approach for simulation of chemical reactions in solution. J. Gao, Y. Mo
    4:20 198. New methods for performing mixed plane wave based ab initio and classical force field calculations. G. J. Martyna, M. E. Tuckerman, D. Yarne

    Section D

    Dissociative Recombination of Molecules with Electrons
    Dissociative Recombination of H3+

    S. L. Guberman, Organizer, Presiding
    1:40 199. Help!!! Theory for H3+ recombination badly needed T. Oka
    2:20 200. Importance of Jahn-Teller coupling in the dissociative recombination of H3+ by low energy electrons. C. H. Greene, V. Kokoouline, B. D. Esry
    3:00 201. Branching ratio in the dissociative recombination of polyatomic ions. D. Strasser, J. Levin, H. B. Petersen, O. Heber, A. Wolf, D. Schwalm, D. Zajfman
    3:20 202. Quantum dynamical study of H3+ recombination. M. Tashiro, S. Kato
    3:40 Intermission.
    4:00 203. Coupling bound states to continua in neutral triatomic hydrogen. H. Helm
    4:40 204. Recombination of H3+ and D3+ with electrons: Low limit of the recombination rate coefficient. J. Glosik, R. Plasil, V. Poterya, P. Kudrna, M. Tichy, A. Pysanenko

    Radiation Research: From the Science Laboratory to the Real World
    Radiation-Induced Interfacial Processes

    Cosponsored with Division of Chemical Education

    Rowland Award Symposium
    Atmospheric Chemistry III

    Cosponsored with Division of Nuclear Chemistry & Technology

    WEDNESDAY EVENING

    Physical Chemistry Poster Session

    R. M. Stratt, Organizer, Presiding
    7:30 - 10:00

    Clusters and Aerosols.
    205. Structural study of (AlN)n, (GaN)n, and (InN)n (n= 3 - 6): from N-N dominated molecules to Metal-N dominated solid-like clusters A. K. Kandalam, R. Franco, A. Costales, M. A. Blanco, R. Pandey
    206. Ab initio and DFT studies of sulfur trioxide-water complexes. J. M. Standard, D. H. Pulsifer
    207. Computation of geometrical and electrostatic parameters for a cluster model of silica. M. Collins, E. Demchuck, T. A. Holme
    208. First principles calculations of vibrations in van der Waals clusters. L. E. Fried, K. R. Glaesemann
    209. IR optical studies of model tropospheric organic aerosols. A. M. Potscavage, E. M. Lucchetta, R. F. Niedziela
    210. Knudsen cell and FT-IR studies of NO2 on soot and HNO3 on oxide and carbonate particles. H. A. Al-Abadleh, V. H. Grassian
    211. Knudsen cell study of SO2 reactivity on mineral oxide powders. C. R. Usher, V. H. Grassian
    212. Knudsen cell study of the heterogeneous reaction of gaseous nitric acid on iron oxide. C. J. Pursell, E. E. Frinak, M. A. Tolbert
    213. Laboratory studies of heterogeneous atmospheric chemistry on mineral and carbonaceous aerosols. A. Preszler Prince, J. L. Wade, V. H. Grassian, P. D. Kleiber, M. A. Young
    214. Modeling the optoelectronic properties of porous silicon using ab initio cluster calculations. J. D. Head
    215. Molecular modeling (PM3) of the solvation of atrazine dimers. Z. Meng, W. R. Carper
    216. Nonlinear optical studies of particle surface structure: application to atmospheric aerosol chemistry. G. Ma, E. L. Hommel, R. L. Kristovich, H. C. Allen
    217. Observation of resonant two-photon photodetachment of water cluster anions via femtosecond photoelectron spectroscopy. E. A. Woronowicz, A. R. Keimowitz, G. H. Weddle, J. M. Weber, M. A. Johnson
    218. Photodissociation spectroscopy of size-selected alkaline earth ions solvated by ammonia: Sr+(NH3)n, Sr+(ND3)nDm, and Mg+(NH3)n J. I. Lee, D. C. Sperry, A. J. Midey, J. M. Farrar
    219. Photoelectron spectroscopy of solvated doubly charged dicarboxylate anions. X. Yang, X. Wang, L. Wang
    220. Quantum molecular dynamics simulations of solid-like water pentamers: Evidence for a rigid-flexible phase transition. W. B. Bosma, M. Rhodes
    221. Quantum Monte Carlo studies of doped small helium clusters: Structural motifs in quantum solvation. R. J. Hinde, L. Warren, W. O. Klein, B. K. Taylor
    222. Reactions in supercritical CO2: Neutralization, electron capture, and formation of CO2 anion clusters K. Takahashi, H. Kamata, S. Sawamura, N. Dimitrijevic, D. Bartels, C. Jonah
    223. Solvent reorganization from a cluster perspective. L. A. Posey
    224. Structure and dynamics of molecular ions in size-selected clusters. S. Shin, E. Cho
    225. Supersonic expansion conformational studies of dipeptide analogues and their water clusters. A. Longarte, B. C. Dian, S. Merciers, T. S. Zwier
    226. Water clusters of tryptamine and 3-indolepropionic acid: The role of water bridges in directing the confomational preferences of flexible biomolecules. J. R. Carney, B. C. Dian, T. S. Zwier

    Gas-Phase Spectroscopy and Scattering.
    227. Coupled-cluster ab initio multiple spawning dynamics simulation of the electronic spectra of ethylene. K. K. Baeck, M. Ben-Nun, T. J. Martinez
    228. Creating rotational wavepackets using picosecond laser pulses. S. Unny, L. Zhu, R. J. Gordon, A. Cornea, W. A. Schroeder, T. Seideman
    229. Dissociative recombination of NO+. A. Petrignani, F. Hellberg, S. Rosen, R. Thomas, A. Neau, M. Larsson, W. van der Zande
    230. Dissociative recombination of protonated dimer ions. J. Glosik, R. Plasil, P. Zakouril, V. Poterya
    231. Electron collisions on C4-: Detachment and dissociation. A. Le Padellec, F. Rabilloud, D. Pegg, K. Andersson, D. Hanstorp, A. Neau, M. Larsson, F. Hellberg, R. Thomas
    232. Electronic spectroscopy of a cis-amide dimer and its hydrated complexes. J. R. Cable, A. V. Fedorov
    233. Evaluation and compilation of the laboratory spectroscopy of H3+. C. M. Lindsay, B. J. McCall
    234. Investigating the three-body fragmentation dynamics of triatomic molecules using dissociative recombination and theoretical calculations. R. D. Thomas, S. Rosén, A. M. Derkatch, F. Hellberg, M. Larsson, S. Datz, R. N. Dixon, W. J. van der Zande
    235. Investigation of the CN + C2H6 and CN + CH4 exothermic reactions via state resolution of the HCN products. E. Carrasquillo-Molina, T. He, J. Adamson
    236. Ion imaging studies on the ionic dissociation channels in the photodissociation of CS2 at 193 nm at low pulse energies. D. Xu, J. Huang, W. M. Jackson
    237. Kinetic measurements of the quenching of CO2 (010) by O atoms. K. J. Castle, E. S. Hwang, J. A. Dodd
    238. Merged beam studies of the associative ionization process. A. Le Padellec, X. Urbain, T. Nzeyimana, E. Naji
    239. Molecular symmetry and two-photon absorption. Z. Xu, Z. Wu, X. Bi, D. Wang
    240. Photodissociating methyl vinyl ether to calibrate O + ethylene product branching and to test propensity rules for product channel electronic accessibility. M. L. Morton, D. E. Szpunar, L. J. Butler
    241. Photodissociation dynamics of ozone using the analysis and denoising process of Raman Excitation Profiles. E. S. Lotfi, C. Kittrell, B. R. Johnson, J. L. Kinsey
    242. Photodissociation of the CH2Br2+ at 355 nm using ion velocity imaging and time-of-flight mass spectroscopy. J. Huang, D. Xu, R. J. Price II, W. M. Jackson
    243. Photoelectron spectra of diacetylene. C. Ramos, S. T. Pratt, T. S. Zwier
    244. Product analysis for the reaction OH + D2 using quasiclassical trajectories. M. J. Lakin, D. Troya, G. Lendvay, M. González, G. C. Schatz
    245. Quasi-classical trajectory studies of the NH(3S-) + H <--> N(4S) + H2 reaction. R. Z. Pascual, G. C. Schatz, E. W. Ignacio
    246. Rate constants and kinetic isotope effect for the 4-centered elimination of HF and HCl from checmically activated CF3CFClCH3 and CF3CFClCD3: A test of the 1,2-FCl rearrangement pathway for halocarbons M. O. Burgin, B. E. Holmes
    247. Sensitivity of the extended STIRAP method of selective population transfer to coupling to background states. V. Kurkal, S. A. Rice
    248. Spectroscopic identification of a novel catalytic reaction of hydrogen. R. L. Mills, J. Dong, J. He, B. Dhandapani, N. Greenig, W. Good, A. Voigt, S. Hicks, M. Nansteel
    249. State-to-state differential cross sections of the reaction of overtone excited methane with atomic chlorine. Z. H. Kim, H. A. Bechtel, R. N. Zare
    250. Study of isotope effects in the photoionization of HI and DI using phase lag spectroscopy. A. Khachatrian, R. Billotto, L. Zhu, R. J. Gordon, H. Lefebvre-Brion, T. Seideman
    251. Study of the gas phase photochemistry of (h6-C6H6)Cr(CO)3 using time resolved IR spectroscopy. J. Wang, E. Weitz
    252. Supersonic jet spectroscopy of anthranilic acid. C. A. Schehr, D. H. Levy
    253. Enigma of H3+ in diffuse interstellar clouds. B. J. McCall, T. Oka
    254. Time cross correlation functions from resonant Raman excitation profiles: A direct inversion by maximum entropy. F. Remacle
    255. Time-resolved studies of the vibrational state populations of NO(X2P,Vî=1-7) following NO2 photodissociation at 193 nm using Fourier Transform IR Emission Spectroscopy Y. Gong, X. Chen, B. R. Weiner
    256. Trajectory studies of SN2 nucleophilic substitution .8: Central barrier dynamics for gas phase Cl- + CH3Cl K. Song, L. Sun, W. L. Hase
    257. Unimolecular rate constants and kinetic isotope effects for decomposition of chemically activated CF2BrCF2CH3 and CF2BrCF2CD3: Evidence for a novel 1,2-FBr interchange C. E. Lisowski, G. L. Heard, B. E. Holmes
    258. Vibrational signatures in gas-phase diffraction patterns. S. Ryu, P. M. Weber, R. M. Stratt

    Condensed-Phase Spectroscopy and Dynamics.
    259. Amplitude and phase distortions of femtosecond mid-IR pulses in water: A 2-D pulse propagation study using cross-correlation frequency-resolved optical gating. J. A. Gruetzmacher, N. F. Scherer
    260. Comparison of semi-classical treatments of the three-pulse echo. S. J. Schvaneveldt
    261. Dispersive and dipolar interactions of acetone and acetonitrile in various solvents. G. S. Devendorf
    262. Excited state dynamics of self-assemblies of metalloporphyrins and metallophthalocyanines. A. Gusev, M. A. J. Rodgers
    263. Hydrated electron spectrum: From clusters to supercritical fluidÝ. D. M. Bartels, J. A. Cline, C. D. Jonah, K. Takahashi
    264. IR excitation driven Jahn-Teller transformations in copper Tutton salt. Y. Cha, H. L. Strauss
    265. Large electron transfer rate effects from the Duschinsky coupling of vibrations. G. M. Sando, K. G. Spears, P. T. Ruhoff, J. T. Hupp
    266. Role of hydrogen bonding in the Ground and Excited-State Intramolecular proton transfer in 6,7,8-trimethyl-[2,3-b](4-amino-5-Benzoylthio)pyridine & 7,8-(cycloalkane)-[2,3-b](4-amino-5-Benzoylthio)pyridines: Evidence of tautomeric equilibria I. A. Z. Al-Ansari
    267. Role of intramolecular electron transfer in fluorescence deactivation of 2-arylbenzotriazoles. N. J. Turro, A. J. Maliakal, G. Lem, R. Ravichandran, J. C. Suhadolnik, A. D. DeBellis, M. G. Wood, J. Lau
    268. Solvation of ammonium ion in water with polarizable potentials : A molecular dynamics study. T. Chang, L. X. Dang
    269. Solvent-assisted intramolecular vibrational relaxation of a linear triatomic molecule. Y. Deng, R. Stratt
    270. Spectroscopic and computational study of 4-dimethylamino-4'-nitrostilbene. J. M. Smith, Y. Soo Hoo, B. Barker
    271. Time correlation function approach to liquid phase vibrational energy relaxation: Dihalogen solutes in rare gas solvents. S. A. Adelman, D. W. Miller
    272. Time-resolved resonance Raman investigation of photocyclopropanation reactions. D. L. Phillips, K. H. Leung, Y. Li
    273. Time-resolved resonance Raman studies of the intramolecular charge transfer (ICT) state of 4-dimethylaminobenzonitrile (DMABN). W. M. Kwok, C. Ma, P. Matousek, A. W. Parker, D. Phillips, M. Towrie, W. T. Toner
    274. Vibrational quantum level dependence of ultrafast electron-transfer rates. T. W. Marin, K. G. Spears, B. J. Homoelle
    275. Vibrational spectrum of the hydronium ion: Comparison of experiment, simulation, and normal mode analysis J. Kim, U. W. Schmitt, G. A. Voth, N. F. Scherer

    Equilibrium Thermodynamics and Statistical Mechanics.
    276. Thermodynamic studies of ternary systems: III Me4NCl-(n-Bu)4NCl-H2O at 25 °C. D. M. Fox, L. Leifer
    277. Absolute single ion hydration enthalpies, entropies, and heat capacities: Using cluster data and ab initio calculations to remove the extra-thermodynamic assumption D. M. BartelsÝ, J. V. Coe
    278. Multicanoncal ensemble with molecular dynamics. S. Jang, Y. Pak, E. Cho, S. Shin
    279. Quantum effects in liquid water. H. A. Stern, B. J. Berne

    Quantum Chemistry and Dynamics.
    280. 1,2-FCl rearrangement of CF3CH2Cl: An alternative pathway for CF2CHF production P. T. Beaton, G. Heard, B. E. Holmes
    281. Ab initio calculations for the three-body C2+H+H dissociative channel of acetylene. A. M. Derkatch, B. F. Minaev, M. Larsson
    282. Ab initio calculations of pressure-induced polymorphism in ZnTe. R. Franco, P. Mori, E. Francisco, R. Pandey, J. M. Recio
    283. Ab initio perturbed ion description of equation of state, phase transition, and reactivity in the a-Al2O3R. Franco, J. M. Recio, L. Pueyo
    284. Ab initio studies of bromine and iodine containing halocarbenes. R. W. Quandt, J. M. Standard, S. A. Drake
    285. Bonding in an isoelectronic atrane series. M. W. Schmidt, S. Nagase, J. Kobayashi, K. Goto, T. Kawashima
    286. Changing features of the molecular intrinsic characteristic contours of H2 molecule in the ground and first excited states calculated by an ab initio method. D. Zhao
    287. Characterization of the bent F state of the CaOH radical by the Hv method. C. M. Taylor, R. K. Chaudhuri, K. F. Freed
    288. Characterizing individual molecular bonds. D. Pressler
    289. Concepts in the topology of the electron density in ionic materials: Accumulated experience. A. Costales, A. Martín Pendás, M. A. Blanco, P. Mori-Sánchez, V. Luaña
    290. Full dimensional quantum study of resonance scattering for reaction: Li + HF -> H + LiF. L. Wei, D. G. Truhlar
    291. Hypothesis on microirreversible catastrophe of chemical bond breaking and remaking processes. Z. Yang
    292. Implementation of Table CI method and macroconfiguration concept in Second-order Generalized Van Vleck Perturbation Theory (GVVPT2). J. Song, Y. G. Khait, M. R. Hoffmann
    293. Molecular dynamics and the effective fragment potential method. H. M. Netzloff, M. S. Gordon, J. Sorenson, G. Merrill
    294. Molecular electronic structure and magnetic properties of Y2Ti(m-X)2TiY2 (X,Y=H,F,Cl,Br) isomers C. M. Aikens, M. S. Gordon
    295. New ab initio potential energy surface for the Van der Waals complex: H2 + CN(A). U. Schnupf, M. C. Heaven
    296. Potential energy surface and IR spectrum of Cl-­H2 complexes. R. P. Linnemann II, R. J. Hinde
    297. Practical embedding for ionic materials: Crystal adapted pseudopotentials for the MgO crystal. V. Luaña, J. M. Recio, A. Martín Pendás, M. A. Blanco, L. Pueyo, R. Pandey
    298. Pressler's atom. D. E. Pressler
    299. Reactions of 2,2'- dichlorodiethyl sulfide (mustard gas) in the water vapor and the solvent effect of water molecules F. Tao, K. H. Weber
    300. Role of the deformation energy in bond energies for metal-olefin and metal-dinitrogen complexes. D. L. Cedeño, E. Weitz
    301. Structure and relative energies of the conformers of n-butyl cyanide and n-butyl acetylene. K. Atticks, R. K. Bohn, H. H. Michels
    302. Tetrazane: Hartree-Fock, Gaussian-2 and -3, and complete basis set predictions of some thermochemical properties of N4H6D. W. Ball
    303. Theoretical investigation of the reaction dynamics for the gas-phase system NO + O3 --> NO2 + O2. E. Vayner, D. W. Ball
    304. Theoretical study on the structural symmetry of some bis-adduct of the cation with two bases. H. Liao, S. Chu
    305. Vibrational analysis and ionization potentials of XCH3 (X=Be, Mg, Ca) calculated by hybrid density functional theory and high order ab initio methods A. F. Jalbout
    306. Violating the octet rule? Concepts and examples from DFT studies of thiazyl trifluoride, nitrosyl trifluoride: Their structural isomers and the hydrogen analogues M. Burtzoff, L. Peter, D. Y. Zhang

    Molecular Electronics and Electronic Materials.
    307. Preparation and characterization of conducting polyaniline. L. Qian, Z. Yan, Z. Liu
    308. Chemical and electrical properties of metal-insulator-metal thin film devices. M. Biscotto, J. Gallegos, M. Banaszak Holl, B. G. Orr, U. C. Pernisz
    309. Dependence of the optical properties of poly(p-phenylene vinylene) on morphology. T. G. Bjorklund, C. J. Bardeen
    310. Development and performance of photorefractive materials composed of conjugated polymeric thin films and doped nematic liquid crystals. M. J. Fuller, M. R. Wasielewski
    311. Electron transfer through dendrimer wires. C. Kalyanaraman, D. G. Evans
    312. Electron transport in conjugated oligomer SAMs. M. S. Doescher, M. L. Myrick
    313. Exciton transfer or intramolecular vibrational relaxation? Exciton dynamics in poly(p-phenylene vinylene) studied by temperature-dependent femtosecond spectroscopy S. Lim, C. J. Bardeen
    314. Photoluminescence of YVO4:Eu3+ thin films prepared by pulsed-laser deposition: Cross relaxation as an index of Eu3+ concentration. W. Kang, J. Park
    315. Picosecond luminescence dynamics of phenylethynylene dendrimers. K. M. Gaab, C. J. Bardeen
    316. Resonance-enhanced diffraction-based sensing: Improved sensitivity and selectivity. R. C. Bailey, J. T. Hupp
    317. Resonant tunneling and the substituent effects for the molecules exhibiting negative differential resistence in molecular electronic devices. N. Matsunaga, K. Sohlberg
    318. Spatially resolved electrical properties of polyaniline. S. Rane, Y. Liau, M. K. Ng, L. Yu, N. F. Scherer
    319. Towards a density functional theory of scattering. A. Wasserman, N. Maitra, K. Burke
    320. Toward computing with molecules: Examples of molecular logic circuits. F. Remacle
    321. Ultrafast and long-lived photoinduced charge separation in MEH-PPV/nanoporous semiconductor thin film composites. N. A. Anderson, E. Hao, X. Ai, G. G. Hastings, T. Lian

    Colloids, Surfaces, Interfaces, and Nanoscale Materials.
    322. Novel method of the preparation of aluminum sol. L. Qian, Z. Yan, X. Gao
    323. Effects of different silica gel on the synthesis of the different SAPOs. Z. Wang, Z. Yan
    324. Anionic and upper-excited fluorescence of C60 encapsulated in Y zeolitic nanocavity. O. Kwon, H. Yoo, K. Park, D. Jang
    325. Atomic oxygen erosion of decanethiol SAMs: A molecular beam and STM study. B. Isa, S. J. Sibener
    326. Computational thermochemistry of the siting of Cu+ ions in zeolite ZSM-5. D. A. Horner, P. Zapol, L. A. Curtiss
    327. Electrodynamic modelling of the tunable surface plasmon resonance spectra of silver nanoparticles. E. A. Coronado, G. C. Schatz
    328. Energy transfer dynamics associated with Ne-atom collisions with the N-hexylathiolate self-assembled monolayer/Au{111} surface. T. Yan, W. L. Hase
    329. ESR study of the dynamics of trapped H and D atoms in silsesquioxane cages. E. Roduner, B. Gross, H. Dilger
    330. Nonlinear optical properties of mono- and bimetallic nanoparticles: Effects of symmetry and structure. R. C. Johnson, J. T. Hupp
    331. Preferential nucleation of metal nanoclusters on S(4x4)/W(111). Q. Wu, W. Chen, T. E. Madey
    332. Reaction of acetylene on Si(001)-(2x1) and a report on the extension of the effective fragment potential method for the study of heterogeneous catalysis. J. M. Rintelman, M. S. Gordon
    333. Self-assembled monolayers: Alkylsilanes on gold. T. M. Owens, K. T. Nicholson, M. M. Banaszak Holl, S. Süzer
    334. Synthesis of mixed layers derived from functional silicon oxide clusters on gold. K. T. Nicholson, K. Z. Zhang, M. M. Banaszak Holl, F. R. McFeely, U. C. Pernisz
    335. What is the rate-limiting step for alkane dehydrogenation in zeolite H-ZSM-5? S. A. Zygmunt, L. A. Curtiss, L. E. Iton, B. L. Bootz, A. W. Miller

    Biophysical Chemistry.
    336. Computational modeling studies of the interactions of b-peptides with each other and with the products of the nuclear oncogenes FOS and JUN. F. N. Ngassa, E. M. Nkabyo, S. H. Gellman, K. A. Thomasson
    337. Electron super-exchange mechanism and the residual mobility of topa quinone in amine oxidases. A. W. Masiukiewicz
    338. Formation of a new photo-induced oxygen isotope-sensitive intermediate during the reduction of O2 by fully reduced cytochrome c oxidase. J. F. Cerda, D. A. Proshlyakov, G. T. Babcock
    339. Interaction energies of acetylthiocholine with aromatic and polar solvent molecules. C. A. Deakyne, W. Zheng
    340. Investigations of the peroxidase site of prostaglandin H synthase. S. Seibold, J. Cerda, R. Cukier, M. Garavito, W. Smith
    341. Mixed quantum/classical molecular dynamics simulations of hydride transfer in dihydrofolate reductase. P. K. Agarwal, S. R. Billeter, S. Hammes-Schiffer
    342. Model simulation of DNA melting dynamics. G. Wu, G. C. Schatz
    343. Monte Carlo simulations of locally denatured, closed circular DNA at low salt concentration C. A. Sucato, D. C. Aspleaf, B. S. Fujimoto, J. M. Schurr
    344. NMR studies of lung surfactant peptides SP-B1-25 and SP-B11-25. J. W. Kurutz, K. Y. C. Lee
    345. Peptide-based photoprobes, their aggregation, and inclusion complexation with cyclodextrin in water X. Zhou, G. Jones II
    346. Solvation of a flexible biomolecule in the gas phase: The IR and ultraviolet spectroscopy of melatonin and its water clusters. G. M. Florio, T. S. Zwier
    347. Spectroscopic study of pyrene-labled polypeptides: Aggregation and photoinduced electron transfer. X. Zhou, G. Jones II
    348. Electronic structure of a model green fluorescent protein chromophore. S. Olsen, T. J. Martínez

    General Physical Chemistry.
    349. CeO2 and MgO addition effects of nickel catalysts of dryreforming of methane. Z. Yan, R. Ding, X. Liu, L. Song
    350. Design and optimization of zeolite for producing LPG and diesel in FCC process. X. Liu, Z. Yan
    351. On-line TPSR, EPR, XPS, and UV-DRS studies of nickel catalysts of propylene oligomerization Z. Yan, L. Song, Q. Wang
    352. Carbon dioxide laser initiated reactions: Capabilities and limitations. L. Jacobus, D. Miliano, C. W. Szakal, B. D. Anderson
    353. Kinetics of the ligand exchange reaction in metal bipyridine complexes. T. R. Brewer, L. Kolopajlo
    354. Novel oxygen sensor material based on a ruthenium bipyridyl complex encapsulated in hydrophobic zeolite Y. P. Payra, P. K. Dutta
    355. Radiolysis of oxygenated and air-free aqueous benzene solutions as a method of detoxification. R. J. Hanrahan, L. L. Land
    356. Radiolysis of water adsorbed on oxides. J. A. LaVerne, L. Tandon
    357. Water radiolysis at elevated temperatures. S. M. Pimblott, M. Begusova

    THURSDAY MORNING

    Section A

    Stereochemistry in Aligned Environments. III

    D. J. Nesbitt and A. M. Wodtke, Organizer
    C. Wittig, Presiding
    8:20 358. Molecular orientation in liquid helium nanodroplets studied by high resolution infrared laser spectroscopy. R. E. Miller, K. Nauta, D. Moore, P. Stiles
    9:00 359. Alignment of planar molecules in supersonic expansions: Experiments, quantum mechanical theory, and use for measuring anisotropic intermolecular forces V. Aquilanti, D. Cappelletti, F. Pirani
    9:40 360. Chemical impurities in a quantum solid. D. T. Anderson
    10:00 Intermission.
    10:20 361. Photon- and electron-induced localized atomic reaction of aligned chlorobenzenes with Si(111)7x7 and Si(100)2x1. P. Lu, J. C. Polanyi, D. Rogers
    11:00 362. Aligned chemistry of single molecules on surfaces. L. J. Lauhon, W. Ho
    11:40 363. Molecular tracer dynamics in monolayer crystals at the solid-liquid interface. D. F. Padowitz, D. M. Sada, E. L. Kemer

    Section B

    Physical Chemistry of Gas-Particle Interactions
    IV-Experimental Advances in Particle Science

    J. T. Roberts, Organizer
    V. H. Grassian, Organizer, Presiding
    9:00 364. Reactions of ozone with organic aerosols analyzed by single-particle time-of-flight mass spectrometry. G. Smith, C. Hauser, T. Baer, R. E. Miller, E. Woods III
    9:40 365. Ammonium sulfates in Houston: Automated time-tagged archiving of field collected aerosols for laboratory single particle analysis. J. P. Cowin, A. Laskin, M. J. Iedema
    10:00 Intermission.
    10:20 366. Atmospheric aerosol processing in the lab and the field as measured with an aerosol mass spectrometer. D. R. Worsnop, J. T. Jayne, M. Canagaratna, J. Jimenez, C. E. Kolb, J. Morris, P. Davidovits
    11:00 367. Measurements of single particles from Atlanta using particle analysis by laser mass spectrometry (PALMS). A. M. Middlebrook, S. Lee, D. M. Murphy, D. S. Thomson
    11:40 368. Time-resolved field study of chloride depletion and nitrate enrichment in sea salt aerosol using single particle analysis. A. Laskin, M. J. Iedema, J. P. Cowin

    Section C

    First Principles Simulation of Chemical Dynamics. V

    Cosponsored with Division of Computers in Chemistry
    T. J. Martínez and R. Car, Organizer
    G. J. Martyna and D. Marx, Presiding
    8:20 369. Time-dependent density functional theory in real time. G. F. Bertsch, K. Yabana
    9:00 370. Electronic excited states in density functional theory. K. Burke
    9:20 371. First-principles electronic structure simulations for very large systems. D. Sanchez-Portal, E. Artacho, A. Garcia, G. Fabricius, J. Gale, J. Junquera, P. Ordejón, J. M. Soler
    10:00 Intermission.
    10:20 372. Incorporating electronic and nuclear quantum effects in the dynamical simulation of proton and hydride transfer. S. Hammes-Schiffer
    11:00 373. Nonadiabatic dynamics of the green fluorescent protein chromophore. A. Toniolo, M. Ben-Nun, T. J. Martinez
    11:20 374. Molecular dynamics with quantum statistics: A path integral approach. P. N. Roy, N. Blinov

    Section D

    Dissociative Recombination of Molecules with Electrons
    Afterglow Experiments

    S. L. Guberman, Organizer
    R. Johnsen, Presiding
    8:20 375. Dissociative recombination of electrons and ions: The early experiments. M. A. Biondi
    9:00 376. Optical spectroscopy of recombining ions in flowing afterglow plasmas. R. Johnsen
    9:40 377. Technique for distinguishing and determining the origin of photon emissions from He+/Ar+ plasmas: Recombination emission with addition of OCS, CS2, and H2S N. G. Adams, T. Mostefaoui, L. M. Babcock
    10:20 Intermission.
    10:40 378. Reactions of electrons with hydrocarbon cations: From linear alkanes to aromatic species. C. Rebrion-Rowe
    11:20 379. Dissociative recombination of Xe2+ and XeH+. J. B. A. Mitchell, R. H. Lipson
    11:40 380. Dissociative recombination of the helium molecular ion. K. Hardy

    Radiation Research: From the Science Laboratory to the Real World
    Environmental and Other Real-World Applications

    Cosponsored with Division of Chemical Education

    THURSDAY AFTERNOON

    Section A

    Stereochemistry in Aligned Environments. IV

    D. J. Nesbitt and A. M. Wodtke, Organizer
    G. C. Schatz, Presiding
    1:20 381. Inorganic nanorods: Synthesis, alignment, properties A. P. Alivisatos
    2:00 382. Laser desorption spectroscopy of biomolecular building blocks. M. S. de Vries
    2:40 383. Semiconductor nanowires: Building blocks for nanoscale science and technology. C. M. Lieber
    3:00 Intermission.
    3:20 384. Self-alignment of serine: Possible steps towards homochirogenesis. R. G. Cooks, K. J. Koch, W. A. Tao, M. N. Eberlin, F. C. Gozzo
    4:00 385. Alignment at a solid-liquid interface and its implications on the double layer. E. S. Yeung, X. N. Xu, S. H. Kang, J. Zheng
    4:40 386. Diffusion model for self-assembled monolayer formation in dip-pen nanolithography. J. Jang, G. C. Schatz, M. A. Ratner
    5:00 387. Toward regular and sturdy 2-D grids. J. Michl, N. Varaksa, L. Pospisil, T. F. Magnera

    Section B

    Physical Chemistry of Gas-Particle Interactions
    V-Spectroscopy, Bulk-Phase Chemistry and Small Volume Effects

    J. T. Roberts and V. H. Grassian, Organizer
    V. Vaida, Presiding
    1:40 388. Kinetics of transfer of trace gases across the liquid interface. M. Mozurkewich
    2:20 389. Broadband sum frequency generation: A new look at liquid surfaces relevant to tropospheric aerosols. E. L. Hommel, G. Ma, J. Schlegel, H. C. Allen
    2:40 390. Collisions of ethanol, HCl, and HBr with organic surfactants on dilute sulfuric acid G. M. Nathanson, J. R. Splan, R. D. Torn
    3:00 Intermission.
    3:20 391. Surface studies and instrumentation advances: Understanding heterogeneous chemistry at the molecular-level. H. C. Allen
    3:40 392. Photoelectric charging of small aerosol particles: Theory and applications. K. Siegmann, H. C. Siegmann

    Section C

    First Principles Simulation of Chemical Dynamics. VI

    Cosponsored with Division of Computers in Chemistry
    R. Car, Organizer
    T. J. Martínez, Organizer, Presiding
    1:40 393. Electron nuclear dynamics. N. Y. Ohrn
    2:20 394. Direct dynamics simulations of unimolecular and bimolecular reactions. W. L. Hase, K. Song, L. Sun, K. Bolton
    3:00 395. Effect of the potential energy surface on the dynamics of weakly bound precursor complexes and new "black-blox" coupled-cluster methods for entire potential energy surfaces of reactive molecular systems. P. Piecuch, V. Spirko, R. Burcl, K. Kowalski, S. A. Kucharski, F. Mrugala, O. Bludský

    Section D

    Dissociative Recombination of Molecules with Electrons
    Electron Attachment

    S. L. Guberman, Organizer
    A. Orel, Presiding
    1:40 396. Advances in the calculation of electron affinities. T. H. Dunning, T. van Mourik, K. A. Peterson
    2:20 397. Dissociative electron attachment in gas and condensed phases. I. I. Fabrikant
    3:00 398. Dissociative electron attachment at low temperatures with molecules and clusters. B. R. Rowe
    3:20 399. Chiral recognition via excess electron attachment to the 1,3-butandiol/2-butanol complex: Ab initio study A. F. Jalbout, L. Adamowicz
    3:40 Intermission.
    4:00 Panel Discussion.
    5:00 Concluding Remarks.