Division of Physical Chemistry

Preliminary Program for the Spring, 1999 ACS National Meeting
Anaheim, CA March 21-25, 1999


Please note, this preliminary program does not include room assignments, and may be subject to change. Please watch the ACS web page

http://www.acs.org/meetings/anaheim/welcome.htm

for the final program, room assignments and further details.


SUNDAY MORNING - March 21, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
State Resolved Photodissociation

S. J. Klippenstein, Organizer
D. S. Perry, Organizer
D. S. Perry, Presiding

8:20 1. State selected unimolecular dissociation of HOCl. G. Dutton, R. J. Barnes, A. Sinha
9:00 —2. Potential energy surfaces for the photodissociation of small molecules. K. A. Peterson
9:20 3. CRLAS spectroscopy of vinyl radical: Dynamics in the excited electronic state. C. D. Pibel, A. McIlroy, C. A. Taatjes, S. Alfred, K. Patrick, J. B. Halpern
9:40 4. State resolved studies of dissociative unimolecular dynamics. F. Temps
10:20 Intermission
10:40 5. Quantum dynamics of unimolecular reactions. S. K. Gray, C. Y. Yang
11:20 6. Intramolecular energy transfer and unimolecular dissociation dynamics of rotationally state-selected HOCl. T. R. Rizzo, J. Rebstein, A. Callegari, R. Jost, J. S. Muenter

Section B

Physical Chemistry of Sol-gel Materials
Sol-Gel Materials

J. I. Zink, Organizer
B. S. Dunn, Organizer
S. H. Tolbert, Presiding

8:50 Introductory Remarks, B. Dunn and J. I. Zink
9:00 7. New directions in sol-gel processing: Self-organized micro- and mesostructured media. C. J. Brinker, F. van Swol, L. Frink, Y. Lu, H. Fan, N. Huesing, D. Doshi, T. J. Ward, P. Weiss, A. Sellinger
9:40 8. The biogenesis and cooperative assembly of complex materials. G. D. Stucky, D. E. Morse, P. K. Hansma, B. F. Chmelka, T. J. Deming, M. Brzezinski
10:20 Intermission
10:40 9. Solid state NMR characterization of sol-gel derived organically modified silicates. F. Babonneau
11:20 10. Relevance of physical chemistry to development of sol-gel derived products. J. D. Mackenzie, E. Bescher

Section C

Free Radicals in Condensed Phases
Solids and Interfaces

D. M. Bartels, Organizer
G. K. Schenter, Organizer
T. Rajh, Presiding

8:20 11. Modeling heterogeneous chemistry with ordered solids and radiation chemical techniques. D. W. Werst, S. C. Choure, L. Xu, A. D. Trifunac
9:00 12. The affects of adsorbed solvents on the motion and reactivity of molecules in zeolites. J. K. Thomas, E. H. Ellison
9:40 13. Photoionization of porphyrins and phenothiazines in microporous oxide materials. L. Kevan
10:20 Intermission
10:40 14. Quantum and energy resolved reactions of radicals and ions in condensed films. T. M. Orlando, N. G. Petrik, M. T. Sieger
11:20 15. Free radical chain photoreduction of CFC-11 on semiconductor surfaces. R. Calhoun, K. Winkelmann, G. Mills

11:40 16. Radicals from ionizing radiation in suspensions of nano-particles. T. Schatz, D. Meisel, A. R. Cook

Section D

Liquids and Interfaces (in Honor of Doug Henderson)

R. B. Shirts, Organizer
B. Widom, Presiding

8:15—Introductory Remarks: R. B. Shirts (BYU)
8:20 17. Analytical results for Yukawa fluids. L. Blum
9:00 18.
The ice/water interface. A. D. J. Haymet, J. A. Hayward
9:40 19. Adjusting for errors in models representing coarse grained renormalized versions of real systems. H. Reiss
10:20
Intermission
10:40 20. Application of the mean spherical approximation to electrolyte solutions in water and methanol. W. R. Fawcett
11:20 21.
Confinement-induced structural and phase transitions in colloidal dispersions. D. Wasan, A. Nikolov


SUNDAY AFTERNOON March 21, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Photodissociation and the Transition State

J. Zhang, Presiding

1:20 22. Quantum state-, energy-, and angular momentum dependence of unimolecular dissociation of small molecules. B. Abel
2:00 23.
The fragmentation surface of triplet ketene. W. D. Allen, R. A. King, H. F. Schaefer
2:40 24. Vibrational levels of the transition state and rate of dissociation of triplet acetaldehyde. I-C. Chen
3:00 25.
NOú2 ’ NO + O: Rotational dependence of the unimolecular reaction rate. I. Bezel, C. Wittig
3:20
Intermission
3:40 26. Ion imaging studies: Statistics, dynamics and multiple pathways in unimolecular decomposition. H. Reisler
4:20 27.
Exploring intramolecular dynamics in the frequency domain and time domain by photodissociation of vibrationally excited molecules. F. F. Crim

Section B

Physical Chemistry of Sol-Gel Materials
Organic/Inorganic Sol-Gels

D. Nelson, Presiding

2:00 28. Hierarchically ordered inorganic-organic composites and porous oxides. B. F. Chmelka, S. C. Christiansen, M. D. Mann, N. A. Melosh, P. Schmidt-Winkel, P. Yang, D. Zhao, G. D. Stucky
2:40 29. Sol-gel polymerization of organotrialkoxysilanes. Effect of the organic substituent on gelation. D. A. Loy, B. M. Baugher, D. A. Schneider
3:00 30. Sol-gel process in 2-dimensions. R. M. Leblanc, S. Vidon, S. Wang
3:20 Intermission
3:40 31. Surface area, porosity and pyrolysis of inorganic/organic hybrid gels derived from polycarbosilanes. L. V. Interrante, Q. Liu, G. Soraru
4:20 32. Organic/inorganic molecular hybrid materials by reverse sol-gel processing. R. M. Laine, L. Viculis, M. Z. Asuncion, H. Cheng, R. Narayanan

Section C

Free Radicals in Condensed Phase
Geminate Processes

D. M. Bartels, Presiding

1:20 38. Theoretical study of electron detachment and recombination in aqueous chloride solution. A. Staib, D. Borgis
2:00 34. Spatial distribution effects on OH radical chemistry in water. J. A. LaVerne
2:40 35.
Photoinduced electron transfer and geminate recombination in liquids and micelles. M. D. Fayer, H. L. Tavernier
3:20 Intermission
3:40 36. An experimental investigation of solvent-cage induced radical termination. Recombination efficiencies of a photochemical caged-pair of phenylthiyl radicals. T. Autrey, K. Klepzig, J. A. Franz
4:00 37. The effects of weak static magnetic fields on the yields of radical recombination reactions. C. R. Timmel, P. J. Hore, K. A. McLauchlan, B. Brocklehurst
4:20 33. Free radicals formed during the primary photodegradation process of polyacrylates and poly(methacrylate)s. A time-resolved EPR study. M. D. E. Forbes, E. J. Harbron

Section D

Liquids and Interfaces (in Honor of Doug Henderson)

H. Reiss, Presiding

2:00 39. Isotope separation by quantum molecular sieving. J. K. Johnson
2:40 40.
Structure and activity of confined electrolytes. K-Y. Chan, M. Lee, W. Y. Lo
3:20 Intermission
3:40 41. Molecular simulation of lubricants confined to nanoscale gaps. P. T. Cummings, J. D. Moore, S. Cui, H. D. Cochran
4:20 42. Phase transitions in pores: Molecular simulation and experimental results. M. Silwinska-Bartkowiak, L. Gelb, R. Radhakrishnan, K. E. Gubbins

Heavy Element Complexes: The Convergence of Theory and Experiment
Structure and Bonding

Cosponsored with Nuclear Chemistry and Technology (see page XX)


MONDAY MORNING March 22, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Thermal Dissociation

G. C. Schatz, Presiding

8:20 43. Absolute binding energies of alkali metal ions to azines determined by threshold collision-induced dissociation. M. T. Rodgers, E. R. Amunugama
8:40 44. Rovibrational coupling of transitional modes in unimolecular bond fission. J. Troe
9:2 —45.
Thermal decomposition in a variable temperature selected ion flow tube: A review of recent measurements. A. A. Viggiano, R. A. Morris, S. T. Arnold
9:40 46. The influence of hindered rotations on barrierless dissociation/recombination reactions. A. F. Wagner, D. M. Wardlaw, S. H. Robertson
10:20 Intermission
10:40 47. The methyl radical plus hydrogen recombination reaction: A critical test of SACM theory via wavepacket dynamics. E. L. Sibert, K. L. Mardis
11:20 48. Statistical theory for modeling collision-induced dissociation. P. B. Armentrout, M. T. Rodgers, F. Muntean

Section B

Physical Chemistry of Sol-Gel Materials
Biomolecular Sol-Gels

J. A. Cox, Presiding

8:00 49. Stabilization of oxidases in silica xerogels. Q. Chen, A. Heller, J. Heller, G. Kenausis
8:40 50. Probing the behavior of biomolecules sequestered within sol-gel-derived glasses. F. V. Bright, G. A. Baker, M. A. Doody, S. Pandey, N. J. Bonzagni, C. M. Crago
9:20 51. Interactions of biological molecules with sol-gel glasses. B. C. Dave
10:00 52.
Immunoassays for detection of trinitrotoluene using sol-gel silica glasses. E. H. Lan, B. S. Dunn, J. I. Zink
10:20 Intermission
10:40 53. Activation parameters of a xerogel encapsulated enzyme/substrate system immersed in supercritical carbon dioxide. B. C. Dunn, T. A. Cutler, C. R. Lloyd, E. M. Eyring
11:20 54.
Dynamics and reactivity in sol-gel encapsulated proteins. J. M. Friedman, T. K. Das, D. S. Gottfried, L. J. Juszczak, I. Khan, E. S. Peterson, D. L. Rousseau, C. Shannon, U. Samuni
11:40 55. Special effects of glass matrices on protein conformation, uptake equilibrium and catalytic activity. J. Badjic, E. N. Kadnikova, N. M. Kostic

Section C

Free Radicals in Condensed Phase
Glasses and Polymers

T. M. Orlando, Presiding

8:20 56. ESR of irradiated silica and high level nuclear waste glass simulants. D. L. Griscom
9:00 57.
EPR and ENDOR of radiolytically-induced defects in mixed oxide glasses. I. A. Shkrob, B. Tajikov, S. Michaeli
9:40 58. The formation and migration energetics of radical defects in silica polymorphs. L. R. Corrales, J. Song, R. Van Ginhoven, H. J΅onsson
10:20 Intermission
10:40 59. Fast charge transport along isolated polymer chains. L. D. A. Siebbeles, R. J. Hoofman, M. P. de Haas, J. M. Warman
11:20 60. Charge transfer complexes and energetic disorder in amorphous organic solids. J. L. Goodman, T. A. Rhodes, S. Farid, I. R. Gould, R. H. Young

Section D

Frontiers of Statistical Mechanics: in Honor of Ben Widom

A. D. J. Haymet, Organizer, Presiding

8:10—Introductory Remarks by Paul Houston, Cornell University
8:20 61. From molecular scale structure to interface formation in liquids. J. D. Weeks
9:00 62.
Protein adsorption on surfaces with tethered polymer: Thermodynamics, kinetics and phase transitions. I. Szleifer
9:40 63.
Statistical mechanics of biopolymer conformations. K. A. Dill, S-J. Chen
10:20 Intermission
10:40 64. When like-charged chains attract--Physical questions posed by DNA condensation. A. J. Liu, B-Y. Ha
11:20 65. Curvature energy for aggregation of microemulsion droplets. E. M. Blokhuis, W. F. C. Sager

Heavy Element Complexes: The Convergence of Theory and Experiment
Coordination Chemistry I

Cosponsored with Nuclear Chemistry and Technology (see page XX)


MONDAY AFTERNOON March 22, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Collision Complexes

M. T. Rodgers, Presiding

1:20 66. Potential surfaces for unimolecular reactions. L. B. Harding
2:00 67.
The effects of reactant vibration on the lifetimes and fate of collision intermediates. S. L. Anderson, R. J. Green, H. Kim, J. Qian
2:40 68. Intramolecular and unimolecular dynamics of reactive intermediates with shallow potential energy wells. W. L. Hase
3:20
Intermission
3:40 69. The role of ion-neutral interaction potentials in radiative association kinetics. R. C. Dunbar
4:20 70.
Formation and unimolecular reactions of neutral transition metal-hydrocarbon complexes. H. F. Davis, P. A. Willis, R. Z. Hinrichs, H. U. Stauffer
4:40 71. Theoretical studies of the decomposition of RDX in liquid xenon. Y. Guo, D. L. Thompson

Section B

Physical Chemistry of Sol-Gel Materials
Ion and Molecular Transport

N. M. Kostic, Presiding

2:00 72. Recent advances in the electrochemistry of sol-gel derived silicates and organically modified silicate electrodes. O. Lev, S. Bharathi, S. Sampath, J. Gun, L. Rabinovich
2:40 73. Matrix effects on electrochemical reactions in sol-gel materials. J. A. Cox
3:20
Intermission
3:40 74. The physical and chemical properties of silica aerogels paved with nanowires. D. R. Rolison, J. V. Ryan, C. I. Merzbacher, J. W. Long, M. L. Anderson, A. D. Berry, R. M. Stroud
4:20 75. A new template approach to production of ultra-high surface area lithium ion intercalation materials. D. A. Buttry, E. Shoji

Section C

Free Radicals in Condensed Phase
Dynamics and Reactions I

C. J. Cramer, Presiding

1:20—76. Anomalous diffusion process of transient radicals in solution. M. Terazima
2:00 77.
Calculation of solvent effects on properties of free radicals. D. M. Chipman
2:40 78.
Towards the realization of perfect chemical traps: Atoms encapsulated in fullerenes. K-P. Dinse, N. Weiden, C. Knapp, A. Gruss, H. Kͺass, A. Hirsch, E. Dietel, M. Waiblinger, B. Pietzak, A. Weidinger
3:20 Intermission
3:40 79. Non-linear, non-polar solvation in polar liquids: Implications for electron transfer. B. J. Schwartz, V. T. Tran, E. R. Barthel
4:00 80. Electron photodetachment of aqueous anions. S. E. Bradforth, V. H. Vilchiz, J. A. Kloepfer, V. A. Lenchenkov
4:20 81. Excited states of 1,4-benzoquinone radical anion: Observations and implications. A. R. Cook, L. A. Curtiss, J. R. Miller
4:40 82. Indole photoionization in water studied by femtosecond transient absorption. B. Kohler, J. D. Hoerner, J. Peon

Section D

Linear Conjugated Polyenes: A Celebration of the Scientific Career of Bryan Earl Kohler

B. S. Hudson, Organizer
L. A. Peteanu, Presiding

1:00 Introductory Remarks, B. Hudson
1:20 83. Properties and dynamics of excited electronic states of polyenes. M. Z. Zgierski
2:00 84.
Polyene dynamics on the first covalent excited state leads to generation of neutral soliton pair by decay at a conical intersections: A CASSCF study with MM-VB dynamics. M. Garavelli, B. R. Smith, M. J. Bearpark, F. Bernardi, M. Olivucci, M. A. Robb
2:40—85.
Time-resolved configuration interaction in all-trans decatetraene. A. Stolow, V. Blanchet, M. Z. Zgierski
3:20 Intermission
3:40 86. Dynamic electron-hole screening in conjugated polymers. D. Yaron, E. E. Moore
4:20 87. Vibrational spectra of polyene systems as a probe of some new molecular physics. G. Zerbi, C. Castiglioni, M. DelZoppo

Heavy Element Complexes: The Convergence of Theory and Experiment
Solid State Studies

Cosponsored with Nuclear Chemistry and Technology (see page XX)


MONDAY EVENING March 22, 1999

Sci-Mix

G. C. Schatz, Presiding

5:30—7:30

179.—See subsequent listing.
173.—See subsequent listing.
183.—See subsequent listing.
191.—See subsequent listing.
197.—See subsequent listing.
198.—See subsequent listing.
203.—See subsequent listing.
215.—See subsequent listing.
216.—See subsequent listing.
234.—See subsequent listing.
249.—See subsequent listing.
256.—See subsequent listing.
270.—See subsequent listing.
305.—See subsequent listing.
313.—See subsequent listing.
316.—See subsequent listing.


TUESDAY MORNING March 23, 1999

Section A

Dynamics and Structure at Electrochemical Interfaces: New Spectroscopic Probes and Approaches

A. Wieckowski, Organizer, Presiding

J. T. Hupp, Organizer

8:30—Introductory Remarks
8:40 88. NMR and voltammetric investigation of carbon monoxide adsorption and oxidation on carbon-supported platinum-based electrocatalysts. B. M. Rush, J. A. Reimer, E. J. Cairns
9:20 89. The electroactive integrated optic waveguide (EA-IOW): Spectroelectrochemical characterization of electron transfer events at monolayer levels, and the orientational changes accompanying those events. N. R. Armstrong, D. Dunphy, R. T. Robertson, S. Mendes, S. S. Saavedra
10:00 90. Molecular orientation distributions in submonolayer films corresponding to quasi-reversible electron transfer behavior. R. T. Robertson, S. S. Saavedra, D. Dunphy, N. R. Armstrong, S. Mendes
10:20 Intermission
10:40 91. Molecular structure and adsorption at liquid surfaces and interfaces. G. L. Richmond, H. C. Allen
11:20 92. High field NMR studies of the electrochemical interface. E. Oldfield, Y. Y. Tong, C. Rice, A. Wieckowski

Section B

Physical Chemistry of Sol-Gel Materials
Optical Studies

B. C. Dave, Presiding

8:20 93. Molecules and charges at the aqueous interface of microscopic particles: Polymer beads, emulsions, semiconductors, and liposomes. K. B. Eisenthal, Y. Liu, E. Yan, D. Zimdars, J. Dadap, A. Srivistava, X. Zhao, S. Ong, H. Wang
9:00 94. Optical excitation and dynamics in sol-gel derived nanostructured materials. P. N. Prasad, A. Biswas, C. Friend, J. Swiatkiewicz, M. Lal, G. Manchala
9:40 95. Stabilization of Ru(II) polypyridyl compounds in mesoporous sol-gel processed titanium dioxide films. P. Qu, C. A. Kelly, D. Thompson, F. Farzad, G. J. Meyer
10:20
Intermission
10:40 96. Metal activator-free silicate phosphors. M. J. Sailor, W. H. Green, M. A. Ansell
11:20 97.
Long-lived luminescent defect sites in pure silca xerogels. A. E. Stiegman, A. S. Soult
11:40 98. Synthesis and characterization of silica aerogel monoliths bulk-modified with covalently bound 2,7-diazapyrenium moieties. N. Leventis, I. Elder, D. R. Rolison, C. I. Merzbacher
12:00 99. Photoconductivity in SiO2 sol-gel samples doped with laser dyes. J. Garcia M.

Section C

Free Radicals in Condensed Phase
Hydrogen Atoms

R. W. Fessenden, Presiding

8:20— 100. Generation and stabilization of atomic hydrogen in inorganic solids and fluid solutions at ambient temperatures. R. Stͺosser, M. Pͺach, G. Scholz
9:00— 101. Muonium reactions and free radical formation in supercritical water. P. W. Percival, J-C. Brodovitch, K. Ghandi, B. Addison-Jones, I. McKenzie, J. Schuth
9:40— 102. Hyperfine coupling of hydrogen atoms in condensed media: A computational algorithm based on Dalgarno-Lewis perturbation theory. M. Messina, M. S. Keill, D. M. Bartels
10:20 Intermission
10:40 103. Tunneling reaction of H atoms and H2 anions in quantum solid hydrogen and application of tunneling reaction to a biological system (mammalian cells). T. Miyazaki, T. Kumada, J. Kumagai, Y. Aratono, M. Watanabe
11:20 104. Hydrophobic effects in reactions of H atoms. D. M. Bartels
11:40 105.
On the competition between geminate recombination and scavenging. N. J. B. Green, A. G. Rickerby

Section D

Linear Conjugated Polyenes: A Celebration of the Scientific Career of Bryan Earl Kohler

J. C. Woehl, Presiding

8:20 106. Effects of an applied electric field on the structure of finite polyenes. R. J. Silbey, S. N. Yaliraki
9:00 107. Stark spectroscopy as a probe of media effects on the electronic properties of conjugated systems. L. A. Peteanu, S. A. Locknar, L. Premvardhan
9:40 108. Optical limiting properties of substituted polyenes via reverse saturable and two-photon absorption. C. W. Spangler
10:20
Intermission
10:40 109. Synthesis, structure and properties of tert-butylated polyenes. H. Hopf
11:20 110.
Withdrawn

Heavy Element Complexes: The Convergence of Theory and Experiment
Advances in Theoretical Approaches

Cosponsored with Nuclear Chemistry and Technology (see page XX)


TUESDAY AFTERNOON March 23, 1999

Awards

G. C. Schatz, Organizer, Presiding

1:20 111. The strip-tease approach to solvent structure elucidation: FT-ICR studies of the slow evaporation of water from hydrated ions. J. L. Beauchamp
2:00 112.
Polarized photofragments and reaction products. R. N. Zare
2:40 113.
Go with the flow. Forty years of research on liquids and their interfaces. D. J. Henderson
3:20
Intermission
3:40 114. Model of the hydrophobic interaction. B. Widom
4:20 115.
Complex formation between Ä-cyclodextrin and small guest molecules. J. N. Spencer

Heavy Element Complexes: The Convergence of Theory and Experiment
Organometallic Chemistry

Cosponsored with Nuclear Chemistry and Technology (see page XX)


WEDNESDAY MORNING March 24, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Large Molecule Dynamics

D. L. Thompson, Presiding

8:20 116. Nonadiabatic relaxation and photochemistry of polyenes. J. H. Frederick, C. Woywod, W. C. Livingood
9:00 117. On the routes to selectivity in the unimolecular dissociation of larger molecules. R. D. Levine
9:40 118.
Measuring microcanonical isomerization rates using dynamical rotational spectroscopy. B. H. Pate, D. A. McWhorter
10:20 Intermission
10:40 119. Influence of quantum energy flow and localization on molecular isomerization. D. M. Leitner
11:20 120.
Prompt and delayed dissociation of energy rich molecules. F. Remacle
11:40 121.
Intramolecular vibrational dynamics of highly excited methanol studied by rotationally resolved overtone spectroscopy. O. V. Boyarkin, D. S. Perry, T. R. Rizzo

Section B

Physical Chemistry of Sol-gel Materials
Biomolecular Sol-Gels

C. J. Brinker, Presiding

8:20 122. The structure and dynamics of sol-gel glasses by time-resolved optical, spectral hole-burning, gas adsorption isotherm, and neutron diffraction studies. E. L. Chronister, P. Lloyd
9:00 123. Orientational dynamics of liquids confined in nanoporous sol-gel glasses. J. T. Fourkas, B. J. Loughnane, R. A. Farrer, A. Scodinu
9:20 124. Dynamic structure of liquids in nanoporous glasses. J. Jonas
10:00 125.
Magnetic relaxation dispersion studies of liquids in confined environments. J. P. Korb, R. G. Bryant
10:20
Intermission
10:40 126. Structural characterization of porous nanophase materials by contrast-matching SANS. C. I. Merzbacher, D. R. Rolison, M. L. Anderson, V. M. Cepak, K. E. Swider, J. G. Barker
11:20 127. Phase stability in periodic silica/surfactant nanostructured materials. S. H. Tolbert, J. Wu, A. F. Gross, X. Lui, E. J. Ruiz

Section C

Free Radicals in Condensed Phase
Dynamics and Reactions II

G. K. Schenter, Presiding

8:20 128. A study of the reactions of hydrated electrons with radicals. R. W. Fessenden, T. Ichino
9:00 129. Absolute rate and equilibrium constant measurements for sulfhydryl species in aqueous solution. S. P. Mezyk
9:40 130.
Quantum mechanical modeling of free radical kinetics in solution. C. J. Cramer, M. L. Radhakrishnan, Y-Y. Chuang, P. L. Fast, D. G. Truhlar
10:20 Intermission
10:40 131. Hydrogen atom transfer reactions of transition metal complexes. J. M. Mayer
11:20 132.
Geminate recombination processes in dense fluids. J. Troe

Section D

Dynamics and Structure at Electrochemical Interfaces by New Spectroscopic Probes and Approaches

M. J. Weaver, Presiding

8:40 133. Withdrawn
9:20 134. Withdrawn
9:40 135. Dynamics of solvation and molecular rotations at liquid interfaces. K. B. Eisenthal, D. Zimdars, J. Dadap, T. Heinz
10:20 Intermission
10:40 136. Determination of electronic structure at electrode/electrolyte interfaces by SHG spectroscopy. K. Uosaki, I. Yagi
11:20 137. New chemical frontiers in surface Raman spectroscopy. M. J. Weaver, S. Zou, X. Q. Li, B. Ren, Z. Q. Tian

Heavy Element Complexes: The Convergence of Theory and Experiment
Environmental Chemistry

Cosponsored with Nuclear Chemistry and Technology (see page XX)


WEDNESDAY AFTERNOON March 24, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
IVR

M. J. Davis, Presiding

1:20— 138. Quantum calculations of highly excited ro-vibrational levels of small molecules and IVR dynamics. H. Guo
1:40— 139.
Isomerization in HCP: From full quantum mechanical calculations to a semiclassical analysis. M. Joyeux, D. Sugny, C. Beck, R. Schinke
2:00— 140. Energy transfer and reaction pathways from assigning high vibrational spectra. M. E. Kellman, J. P. Rose, J. F. Svitak, S. Yang, V. Tyng
2:40— 141. Order out of chaos: Local bends above the energy of the acetylene-vinylidene isomerization barrier. R. W. Field, M. P. Jacobson
3:20 Intermission
3:40 142. Quantum intramolecular dynamics. R. E. Wyatt
4:20 143.
Fast IVR: How good an assumption is it in large molecules? M. Gruebele

Section B

Dynamics and Structure at Electrochemical Interfaces by New Spectroscopic Probes and Approaches

J. T. Hupp, Presiding

1:00— 144. Catalytic reduction of dioxygen and nitrate on metal monolayer-modified electrodes. A. A. Gewirth, I. Oh, S-J. Hsieh, I. K. Robinson
1:40— 145. Elimination of cross-talk and modulation of function in an organised heterosupramolecular assembly. A. J. Merrins, D. J. Fitzmaurice
2:00— 146. Optical devices based on modified transparent nanostructured semiconductor films. D. J. Fitzmaurice, G. Will, A. J. Merrins, X. Marguerettaz
2:40— 147. Spatially dispersed electrochemistry: In-plane carrier transport probes heterogeneous electron transfer. P. W. Bohn, R. H. Terrill, Y. Zhang, K. M. Balss
3:20 Intermission
3:40 148. Fast ellipsometric studies of surface processes. A. Hamnett, J. Abel, P. A. Christensen, D. Earley
4:20 149. Electro-optic study of nanoscale confinement effects on the electric-field-induced organization of thin films. R. G. Nuzzo, R. M. Blanchard, A. R. Luginbuhl

Section C

Free Radicals in Condensed Phase
Reactions and Dynamics III

D. W. Werst, Presiding

1:20 150. Moses Gomberg + 100 years: Room temperature radical persistence via supramolecular steric effects. N. J. Turro, X. Lei, T. Hirano, M. F. Ottaviani, A. E. McDermott, W. Li
2:00 151. Metals and oxy-radicals in aqueous solution-some recent implications. D. E. Cabelli
2:40 152.
Improving optical and charge separation properties of nanocrystalline TiOú2 by surface modification with Vitamin C. T. Rajh, O. Polouektov, M. C. Thurnauer
3:20 Intermission
3:40 153. The persistent radical effect - A kinetic principle for selective synthesis and living radical polymerisation. H. Fischer
4:20 154.
Reactions of NO2 with organic complexants in alkaline solutions. D. M. Camaioni, A. K. Sharma, J. C. Linehan, N. Zevos, D. Meisel
4:40 155. Absolute rate expressions for reaction of benzyl radical with triosmium cluster hydrides and ruthenium hydrides. J. A. Franz, D. S. Kolwaite, J. C. Linehan, E. Rosenberg

Section D

Linear Conjugated Polyenes: A Celebration of the Scientific Career of Bryan Earl Kohler

P. Geissinger, Presiding

1:20— 156. Density functional calculation of the vibrational spectra of linear polyenes. V. Schettino, F. L. Gervasio, G. Cardini, P. R. Salvi
1:40— 157. The orientation of the transition dipole of the strongly allowed transition of linear conjugated polyenes with applications to the structure of bacteriorhodopsin. B. S. Hudson, R. R. Birge
2:00— 158. Time-resolved spectroscopy of visual pigment intermediates. D. S. Kliger, J. W. Lewis, I. Szundi
2:40— 159. Nature of the chromophore binding sites in the short wavelength visual pigments. R. R. Birge, B. W. Vought, D. L. Singh, A. Kusnetzow, A. Dukkipati, B. E. Knox
3:20 Intermission
3:40 160. Self-regulation effects in photosynthetic electron transfer. G. W. Scott, A. O. Goushcha, V. N. Kharkyanen
4:20 161. Studies of neutral cluster growth and ionic cluster fragmentation by covariance mapping of mass spectral data. M. Foltin, G. J. Stueber, E. R. Bernstein

Heavy Element Complexes: The Convergence of Theory and Experiment
Coordination Chemistry II

Cosponsored with Nuclear Chemistry and Technology (see page XX)


WEDNESDAY EVENING March 24, 1999

Section A

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Small Molecule Photodissociation Experiments

G. C. Schatz, Presiding

7:00—9:00

162. Experimental quantum chemistry: The photodissociation of |JKM> state-selected ClNO. D. A. Baugh, E. A. Torres
163. Photodissociation dynamics of HONO at 193.3 nm. J. Zhang, G. Amaral, K. Xu
164. Fragment recoil anisotropy in NOú2 photodecomposition. A. Demyanenko, V. Dribinski, H. Reisler
165. Photodissociation of methyl iodide at 193.3 nm: The H-atom channel. G. Amaral, K. Xu, J. Zhang
166. Probing the Cl-HCl complex via bond-specific photodissociation of the HCl dimer. A. Kolessov, K. Liu, J. W. Partin, I. Bezel, J. Underwood, C. Wittig
167. Withdrawn
168. The role of rotational energy on the unimolecular dissociation of ketene. G. Thurau, B. Kirmse, B. Abel, D. Schwarzer, J. Troe
169. Extended spectral cross-correlation applied to the state-resolved photofragmentation dynamics of deuterated ammonia species. J. P. Reid, R. A. Loomis, S. R. Leone

Section B

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Large Molecule Photodissociation Experiments

G. C. Schatz, Presiding

7:00—9:00

170.— Femtosecond real-time probing of dynamics and structure in charge-transfer reactions. D. Zhong, A. H. Zewail
171.— The OH production from the photodissociation of acetylacetone at 266 nm. S. K. Kim, M-C. Yoon, Y. S. Choi
172.— Femtosecond photoionization studies of acetyl unimolecular decomposition. A. P. Baronavski, J. C. Owrutsky
173.— Ultraviolet-laser photodissociation of fluorine-containing molecules using chemical laser IR detection. M. A. Muyskens, D. J. Lautenbach, S. A. Spronk, K. J. Muyskens
174.— Energy disposal in the photodissociation of organometallic nitrosyls. J. A. Bartz, K. M. Meisel, S. A. Collier, S. Odawara, G. E. Leroi
175.— Ion imaging measurements of the stereodynamics of 2-chloro-2-nitrosopropane photodissociation. V. K. Nestorov, J. I. Cline, K. T. Lorenz, D. W. Chandler
176.— Scalar distributions and angular correlations of NO trajectories from photodissociation of trifluoronitrosomethane, 2-methyl-2-nitrosopropane, and large nitrosoalkanes. J. S. Spasov, J. I. Cline
177.— Ultraviolet photodissociation dynamics of ethanol. K. Xu, G. Amaral, J. Zhang

Section C

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Dynamics and Spectroscopy Experiments

G. C. Schatz, Presiding

7:00—9:00

178.— Measurements of transition dipole moment directions using brute force orientation. W. Kong, K. J. Franks, H. Li
179.— Photodissociation dynamics of ICN and BrCN studied using brute force orientation. W. Kong, K. J. Franks, H. Li
180.— Spectroscopy and photophysics of the hydroxymethyl and chloromethyl radicals. D. G. Conroy, V. V. Aristov, V. Dribinski, A. Demyanenko, H. Reisler
181.— Femtosecond multi-photon ionization of phenol. P. M. Weber, C. P. Schick
182.— Torsion-vibration coupling in methanol. D. S. Perry, A. Chirokolava, Y. Ma, X. Wang, O. V. Boyarkin, T. R. Rizzo
183.— Effects of donor polarity on the magnitude and partitioning of energy transfer from highly vibrationally excited molecules to water. M. S. Elioff, M. Fraelich, A. S. Mullin
184. Withdrawn 185.— Broadband ringdown spectral photography. J. J. Scherer, J. B. Paul, A. O'Keefe

Section D

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Theoretical Dynamics, Kinetics and Quantum Chemistry

G. C. Schatz, Presiding

7:00—9:00

186.— Resonance states of HOCl near the dissociation threshold. S. Skokov, J. M. Bowman
187.— Distribution of vibrational potential energy in molecular systems. H. O. Pritchard, S. R. Vatsya, D. Shen
188.— Transition states in barrierless reactions. S. J. Klippenstein
189.—
Unimolecular rate constants for four-centered elimination of HOH and HF from chemically activated 3,3,3-trifluoropropan-1-ol. B. E. Holmes, H. A. Ferguson
190.— Gas-phase reaction rates for thermal CVD processes. C. E. Dateo, S. P. Walch
191.— Characterization of photoionization intermediates via ab initio molecular dynamics. E. A. Asche, E. Fattal, E. A. Carter
192.— Ab initio energetics for ethane and dimethyl ether combustion. N. T. Quach, W. F. Schneider, E. A. Carter
193.— Mechanism of the nitrous acid formation from the hydrolysis of nitrogen dioxide. F-M. Tao, A. Chou
194.— Ab initio dynamics of the vinylidene-acetylene isomerization via vinylidene radical anion electron detachment. R. L. Hayes, E. Fattal, N. Govind, E. A. Carter
195.— On the physical interpretation of torsion-rotation parameters in CH3OH and CH3CHO: Comparison of global fit and ab initio results. L-H. Xu, R. M. Lees, J. T. Hougen
196. Withdrawn

Section E

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Ions

G. C. Schatz, Presiding

7:00—9:00

197.— Dissociating atomic clusters to directly test the geometries resulting from a global optimization. A. A. Shvartsburg, B. Liu, Z-Y. Lu, C-Z. Wang, K-M. Ho, M. F. Jarrold
198.— Accurate thermochemistry from photoionization mass spectrometric measurements. B. M. Ruscic, M. Litorja, C. Xu
199.— Photoionization studies of HO2 and H2O2: Enthalpy of formation of hydroperoxyl radical. B. M. Ruscic, M. Litorja
200.— Argon as a catalyst for methyl migration in CHú3NOú2õ+. A. Cunje, V. I. Baranov, C. F. Rodriquez, A. C. Hopkinson, D. K. Bohme
201.— Isomerization and dissociation in competition: The two-component dissociation rates of the acetol and ethyl formate ions. O. A. Mazyar, P. M. Mayer, T. Baer

Section F

Poster Session: Unimolecular Reactions and Intramolecular Dynamics
Solution Phase/Proton Transfer

G. C. Schatz, Presiding

7:00—9:00

202.— Study of femtosecond solute-solvent dynamics by 2D electronic spectra. D. M. Jonas, J. D. Hybl, S. M. Gallagher Faeder, A. W. Albrecht
203.— Intramolecular hydrogen atom transfer in porphyrin. T. N. Truong, R. L. Bell, D. Maity
204.— Dipolar properties of the electronic states of 3-Hydroxyflavone (3HF), an excited-state intramolecular proton transfer molecule, using stark-effect spectroscopy and compared to ab initio calculations. L. Premvardhan, L. A. Peteanu
205.— Electric-field effects on the transition moment and dipolar properties of excited-state intramolecular proton-transfer molecules: OHAP and OHBA, and a non-proton transfer analog: OMAP; Determined via electroabsorption and compared to calculations. L. Premvardhan, L. A. Peteanu
206.— Tautomerization of guanine and the effect of water. M. Gee, M. H. Bourdaa, F-M. Tao

Section G

Poster Session: Physical Chemistry of Sol-Gel Materials

G. C. Schatz, Presiding

7:00—9:00

207. Raman study of liquid methyl iodide confined in porous silica xerogel monoliths: Autoregressive band shape analysis. E. L. Quitevis, R. E. Wilde, T. R. Bryans
208. Temperature-dependent rotational dynamics of carbon disulfide confined in nanoporous glasses. B. J. Loughnane, J. T. Fourkas
209. Effects of the reaction medium on oxidation of organic substrates catalyzed by peroxidases in sol-gel glass. E. N. Kadnikova, N. M. Kostic
210. Unfolding of bovine carbonic anhydrase II entrapped in sol-gel glass. J. Badjic, N. M. Kostic
211. Molecular imprinting in guanidine functionalized sol-gel materials. D. Y. Sasaki, T. M. Alam, R. A. Assink, B. Hart, K. J. Shea
212. Influence of surface area on the electrochemical properties of sol-gel derived transition metal oxides. W. Dong, J. H. Harreld, B. S. Dunn
213. A sol-gel approach to rigid well-defined thin films. J. H. Rouse, B. A. MacNeill, G. S. Ferguson
214. Smart glasses: Environmental sensitivity of a novel organically-modified silica sol-gel. M. S. Rao, B. C. Dave
215. Design of novel solid state biocatalysts by sol-gel encapsulation of enzymes. R. Obert, B. C. Dave
216. Sol-gel synthetic routes to novel lithium ion intercalation materials. K. C. White, D. A. Buttry, R. E. Torresi, S. Torresi
217. Synthetic control over the fabrication of homogeneous vanadia-silica xerogels. A. E. Stiegman, M. D. Curran
218. Synthesis and ultrafast electronic relaxation dynamics of PbIú2 colloidal nano-particles. J. Z. Zhang, A. Sengupta
219. Impeded rotation of a protein in a sol-gel matrix. D. S. Gottfried, A. Kagan, J. M. Friedman
220. Dynamics of curved DNA molecules in polyacrylamide gel. U. Mohanty
221.
Withdrawn
222. Dendrimer/sol-gel composites: Towards solution-phase chemical sensing. P. J. Skrdla, S. S. Saavedra, R. M. Crooks, N. R. Armstrong
223. Comparative study of ZnO nanoparticles prepared by sol-gel, reverse micelle and laser vaporization techniques. M. S. El-Shall, S. Li, I. N. Germanenko
224. Photoluminescence quenching of silicon nanocrystals by electron acceptors. M. S. El-Shall, S. Li, I. N. Germanenko
225. Effects of framework structure on the phase stability of mesophase silica/surfactant composites. A. F. Gross, E. J. Ruiz, S. H. Tolbert
226. Alignment and isolation of semiconducting polymer in the nano-pores of an ordered silica matrix. J. Wu, A. F. Gross, S. H. Tolbert
227. High pressure effects on ordered surfactant/inorganic mesophase composites. J. Wu, X. Liu, S. H. Tolbert
228. Spectroscopic characterization of CdS nanoparticles with different capping environments. B. Zou, R. Little, J. Wang, M. A. El-Sayed
229. In-situ probing by fluorescence spectroscopy of the formation of continuous highly-ordered lamellar phase mesostructured thin films. M. Huang, B. S. Dunn, H. Soyez, J. I. Zink
230. A supramolecular machine in the solid state. S. Chia, J. I. Zink, J. F. Stoddart

Section H

Poster Session: Free Radicals in Condensed Phase

G. C. Schatz, Presiding

7:00—9:00

231.— Kinetics of abstraction of sulfur atom from thiiranes and bromine atom from primary bromides by the tributylstannyl radical. J. A. Franz, C. N. Lambe, T. Autrey, D. S. Kolwaite, W. Shaw, D. M. Camaioni, M. S. Alnajjar
232.— Mechanism of redox reactions of ebselen with superoxide in aprotic solvents measured by cyclic voltammetry and ESR. T. Araki, H. Kitaoka
233.— Non-linear solvation dynamics following charge/size change of solute. V. T. Tran, E. R. Barthel, B. J. Schwartz
234.— Ultrafast formation of aromatic radical cations in solution in the presence of electron acceptors. J. Peon, C. Xia, B. Kohler
235.— Studies of the geminate recombination and electron escape yield from photoproducts of the aqueous iodide CTTS system. V. H. Vilchiz, J. A. Kloepfer, V. A. Lenchenkov, S. E. Bradforth
236.— Electron photodetachment dynamics of complex anions in solution. V. A. Lenchenkov, J. A. Kloepfer, V. H. Vilchiz, E. A. Falbo, S. E. Bradforth
237.— EPR investigation of HO≠ radical initiated degradation reactions of sulfonated aromatics as model compounds for fuel cell proton conducting membranes. G. Hubner, E. Roduner
238.— One-electron reduction potentials of phenoxyl radicals in aqueous solution. C. Li, M. Z. Hoffman
239.—
A new electron spin density equation for carbon radicals in condensed media. S. Shih
240.—
Radicals formed in the pulse radiolysis of supercritical COú2. K. Takahashi, N. M. Dimitrijevic, D. M. Bartels, C. D. Jonah
241.— Quantum yield of multiphoton ionization in Hú2O and Dú2O. D. M. Bartels, R. A. Crowell
242.— Vertical and relaxed structures of a reactive organosilane radical cation from cw and transient resonance Raman spectra. A. B. Myers, J. T. Godbout, M. D. Pietrzykowski, I. R. Gould, J. L. Goodman
243.— Simulation of positronium formation kinetics in liquid hydrocarbons. S. M. Pimblott, L. D. A. Siebbeles
244.— Time-resolved resonance Raman investigation of radical reactions in solution. G. N. R. Tripathi
245.—
Chemical interactions and bulk solvent effects on Raman spectra and structure of short-lived radicals. G. N. R. Tripathi
246.—
Glycine decarboxylation: The free radical mechanism. K-D. Asmus, M. Bonifacic, I. Stefanic, G. L. Hug, D. A. Armstrong
247.— Thermochemistry and reactivity of sulfinyl radicals and related species. W. S. Jenks, D. D. Gregory, A. P. Darmanyan
248.— Trapping and reactions of radiolytically produced radical cations and neutral radicals in solid rare gas matrices. V. I. Feldman, F. F. Sukhov, A. Y. Orlov
249.— Investigation of free radical and radical ion reactivity with supercritical carbon dioxide. J. E. Chateauneuf, J. Zhang, J. Brink, M. Slominis, M. W. Perkovic
250.— Kinetic evidence for chlorine atom complexes in "non-complexing" solvents. J. E. Chateauneuf
251.—
Production of electronically excited states by geminate recombination of radicals. G. D. Mendenhall
252.—
Kinetics and mechanism of the aqueous reaction of chlorine dioxide with thiocyanate. J. N. Figlar, D. M. Stanbury

Section I

Poster Session: Linear Conjugated Polyenes

G. C. Schatz, Presiding

7:00—9:00

253.— The ground state proton-transfer tautomer of salicylate anion. D. M. Friedrich, Z. Wang, A. G. Joly, K. A. Peterson, P. R. Callis
254.— Tunneling into the classically forbidden region in highly excited states. J. J. Diamond
255.—
Stark spectroscopy of Coumarin 153: Effect of solvents and temperature on excited-state dipole moments and polarizabilities. A. Chowdhury, S. A. Locknar, L. Premvardhan, L. A. Peteanu
256.— Dipolar properties of polyaniline, a conducting polymer, using Stark-effect spectroscopy. L. Premvardhan, L. A. Peteanu, P-W. Chang, A. G. MacDiarmid
257.— Isolated building blocks of photonic materials: High-resolution spectroscopy of excited states of jet-cooled push-pull stilbenes. W. J. Buma, R. A. Rijkenberg, D. Bebelaar, J. W. Hofstraat
258.— The excited electronic states of simple trienes. B. S. Hudson, M. Pavco, R. R. Birge, H. Hopf
259.— Fluorescence spectrum and the 21Ag state level of diphenylbutadiene in perfluorohexane. T. Itoh
260.—
S-dipentacene: Structure, spectra, and photochemistry. G. W. Scott, O. Berg, E. L. Chronister, T. Yamashita, R. M. Sweet, J. Calabrese
261.— Photochemistry of the primary intermediates of shortwavelength sensitive opsins. B. W. Vought, A. Dukkipati, M. Max, B. E. Knox, R. R. Birge
262.— Nature of the chromophore binding site in bacteriorhodopsin. A theoretical investigation. D. L. Singh, I. J. Barani, C. H. Martin, R. R. Birge
263.— Vibrational spectroscopy of retinal proteins. A. Kusnetzow, E. H. Tan, R. R. Birge
264.— One- and two-photon spectroscopy on single molecules of diphenyloctatetraene. D. Walser, T. Plakhotnik, A. Renn, G. Zumofen, U. P. Wild

Section J

Poster Session: Dynamics and Structure at Electrochemical Interfaces by New Spectroscopic Probes and Approaches

G. C. Schatz, Presiding

7:00—9:00

265.— Heterogeneous electron transfer probed by two-photon photoelectron spectroscopy. X. Y. Zhu, T. Vondrak
266.— In situ structural study of electrodeposited Pd on Au(111) by surface x-ray scattering measurements. T. Kondo, H. Naohara, K. Tamura, Y. Hayashi, M. Takahashi, J-I. Mizuki, K. Uosaki
267.— Effects of alkylchain length on the efficiency of photoinduced electron transfer at gold electrodes modified with self-assembled monolayers of molecules containing porphyrin, ferrocene, and thiol separated each other by alkylchains. T. Kondo, T. Kanai, K. Iso-o, M. Okamura, K. Uosaki
268.— Direct observation of photoinduced electron transfer kinetics at TiOú2 by femtosecond transient absorption spectroscopy. H. Noguchi, B. Ohtani, K. Uosaki
269.— Sum frequency generation (SFG) study on structures of adsorbates on electrode surfaces. S. Ye, T. Saito, S. Nihonyanagi, K. Uosaki

Section K

Poster Session: Spectroscopy, Clusters and Molecular Beams

G. C. Schatz, Presiding

7:00—9:00

270.— Quantitative studies of the solvent effects on the electronic absorption and fluorescence spectral properties of new thienobenzofurans. A. Adenier, J-J. Aaron, C. P΅ark΅anyi, J. Svoboda
271.— Matrix isolation infrared spectroscopic study of complexes of Hú2Oú2 with Lewis bases. J. R. Goebel, B. S. Ault
272.—
EPR study of vanadyl model compounds of VO(Nú2Sú2) and VO(Nú3S) systems. J. S. Hwang, M. O. H. Al-Turabi
273.— Investigation into the rotational dynamics of C60 in various organic solvents. A. A. Rodriguez, N. H. Martin, M. H. Issa
274.— Laser photolysis study of triphenylimidazole. A. C. Testa
275.—
Far-infrared, ultraviolet, Raman and laser induced fluorescence spectra and vibrational potential energy surfaces of 1,3-benzodioxole. Evidence for the anomeric effect in ground and excited electronic states. S. Sakurai, K. Morris, N. T. Meinander, E. Bondoc, J. Laane
276.—
Microwave spectra and molecular structure of tetracarbonylethyleneiron. B. J. Drouin, S. G. Kukolich
277.— Spectroscopy of benzene-acetic acid binary clusters studied by Resonant-Two-Photon Ionization. M. S. El-Shall, I. N. Germanenko, Y. B. Pithawalla, I. McComish
278.— Force-detected measurement of magnetic moments in a homogeneous magnetic field. L. A. Madsen, G. M. Leskowitz, D. P. Weitekamp
279.— Measuring electronic wavefunctions and electric fields by optical nuclear magnetic resonance. J. G. Kempf, B. M. Lambert, M. A. Miller, D. P. Weitekamp
280.— Ionic dissociation of hydrogen bromide in water clusters: A computational study. C. T. Conley, F-M. Tao
281.— Long range pi form hydrogen bond and the bending of hydrogen bond in the dimers (HF)2, (H20), and H20-HF. Z. R. Li, D. Wu, Q. S. Li, Z. S. Li, J. K. Feng, C. C. Sun, F-M. Tao
282.— Computational study of the NH3--Ne dimer. M. H. Bourdaa, F-M. Tao
283.— The structures of small water clusters containing one and two HCI molecules. B. Day, Z. R. Li, F-M. Tao
284.— Laser-induced incandescence applied to metal nanostructures. T. M. Ticich, J. R. West, R. L. Vander Wal
285.— Fluorescence studies of 4-dimethylamino-2'-hydroxychalcone. T. L. Brack, N. Wachter-Jurcsak, S. Conti, C. Radu
286.— MD study of the structure and dynamics of (Nú2)únArúm clusters. F. G. Amar, W. H. Jinasena
287. Withdrawn 288.— Polarized infrared spectroscopy of matrix isolated allyl radical. S. Nandi, G. B. Ellison, M. R. Nimlos

Section L

Poster Session: Kinetics

G. C. Schatz, Presiding

7:00—9:00

289.— Experimental studies on the ignition of Jet A. E. M. Olano, W. C. Gardiner, M. J. Hall
290.— Kinetics and branching ratio measurements for the methylperoxy-nitric oxide reaction. M. J. Elrod, K. W. Scholtens, B. M. Messer, C. D. Cappa
291.— Low temperature behavior of the hydroxyl radical reacting with nitrogen dioxide. V. I. Jaramillo, D. B. Atkinson, M. A. Smith
292.— Low energy electron attachment to sulfur hexafluoride and halon 1301 at low temperatures. D. A. Steinhurst, J-L. LeGarrec, M. A. Smith
293.— Addition-elimination reactions of silicenium ions within gas phase clusters. Y. B. Pithawalla, M. S. El-Shall
294.— The temperature dependence of the product branching ratio of the CN + Oú2 reaction. K. T. Rim, J. F. Hershberger
295.— Kinetics of the NCS+NO and NCS+NOú2 reactions. R. E. Baren, J. F. Hershberger
296.— Vibrational state control of H + Nú2O by stimulated raman laser excitation. M. D. Wojcik, J. M. Ingram, T. R. Fletcher
297.— Belousov-Zhabotinsky oscillations: Understanding and manipulating chemical chaos. J. A. Alentado, E. E. Brumbaugh
298.— Reactivity of C5H11N amines with O2+ and NO+ in the gas phase. J. M. Van Doren, K. L. Cappuccio, M. F. Wszolek, S. K. Moses
299.— Rate constants for the reaction of chlorine with deuterated methanes. G. D. Boone, F. Agyin, F-M. Tao, S. A. Hewitt

Section M

Poster Session: Theory

G. C. Schatz, Presiding

7:00—9:00

300.— Energy derivatives for quantum Monte Carlo via likelihood ratios. J. A. W. Harkless, W. A. Lester
301.— Characterization of molecular systems calculated by quantum Monte Carlo methods using Bonding Evolution Theory. X. Krokidis, J. C. Grossman, W. A. Lester
302.— Ab initio reaction pathways and thermodynamics for hydrogen atom elimination from small radicals. P. E. Fleming, L. M. Mendoza
303.— The structure and bonding of sulfamic acid and the effects of water molecules. L. J. Larson, F-M. Tao
304.— Ab initio calculation of the ground state geometry, energy and vibrational frequencies of the methylhydroxycyclohexadienyl radical. R. J. Frechen, S. A. Hewitt, F-M. Tao

Section N

Poster Session: Materials, Interfaces, Condensed Matter, Biophysical

G. C. Schatz, Presiding

7:00—9:00

305.— Observation of pressure induced direct to indirect transition in InP nanocrystals. C. J. Lee, U. Banin, A. Mizel, A. P. Alivisatos, M. L. Cohen
306.— A potential route of micropore modification of zeolites. L. Qian, Z-F. Yan, C-M. Song, X-M. Liu
307.— A novel pathway of the preparation and characterization of combined SO42-/ZrO2 solid superacids. L. Qian, Z-F. Yan, C-M. Song, R-G. Ding
308.— Molecular design of USY zeolites used for FCC process. X-M. Liu, Z-F. Yan, L. Qian, C-M. Song, H-P. Wang
309.— Adsorption and desorption kinetics of hydrogen sulfide on Au(100): Implications for self-assembly. S. J. B. Dixon-Warren, Y. Yu
310.— Chain-length dependence of the adsorption and desorption kinetics of alkanethiols on Au(100). Y. Yu, S. J. B. Dixon-Warren
311.— In situ measurements of methane and acetylene concentrations in a CVD reactor by infrared spectroscopy. E. Canales, B. R. Weiner, G. Morell
312.— On the origin of laser-induced emission from Ä-Alú2Oú3 and Ç-Alú2Oú3. C. Zuo, J. Jin, P. W. Jagodzinski
313.—
The role of hydroxyl(OD) radicals in the water production reaction on Pt(111). K. M. Backstrand, M. A. Weibel, T. J. Curtiss
314.— The study of complex oxide catalysts in phenol hydroxylation with hydrogen peroxide. T. Wu, J. Yu, Q. Liu, Y. Li
315.— Methane aromatization in the absence of oxygen over MoO3/HBZSM-5 catalysts. T. Wu, S. Li, Y. Peng, Y. Li, C. Zhang
316.— Selective catalytic reduction of nitrogen monoxide with propene over CuCl/MCM-41 catalysts. T. Wu, M. Jia, W. Lin, W. Zhang, F. Xiao, W. Pang, Y. Li
317.— The effect of structure on hydrogen bonding strength: Hydrogen bonded lactam dimers in CCL4. A. Grushow, N. A. Prokopenko, I. A. Bethea
318.— Thermodynamic properties of Nú2õ+. P. M. Holland, L. Biolsi
319.— Equation of state of hard and WCA hyperspheres in four and five dimensions. M. Bishop, A. Masters, J. H. R. Clarke
320.— Molecular dynamics simulation studies of the structural changes of proteins. K. A. Pihakari, G. J. Martyna
321.— The photochemistry in the denaturation of rubredoxin from P. furiosus. D. Zhang, V. Ramakrishnan, S. I. Chan
322.— ESR investigation of electron migration in DNA. A. L. Messer, M. D. Sevilla, J. Buchanan, K. Carpentar


THURSDAY MORNING March 25, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Dynamics and Dissociation

C. Wittig, Presiding

8:20— 323. Stimulated emission pumping spectra and intramolecular vibrational dynamics of formyl fluoride. C. B. Moore, J. C. Crane, H. Nam, H. Clauberg, H. P. Beal, I. J. Kalinovski, R. G. Shu
9:00— 324. Computed gas-phase rate coefficients for thermal decomposition of CVD precursors. S. P. Walch, C. E. Dateo
9:40— 325. Stereodynamics and reaction trajectory in large molecule fragmentation reactions. J. I. Cline
10:20
Intermission
10:40 326. Tunneling in H-atom transfer steps in energy selected ionic dissociations. T. Baer
11:20 327.
Nonadiabatic intramolecular dynamics of NOú2. C. Petrongolo, F. Santoro
11:40 328. Exotic states just below the dissociation threshold of small molecules. A. Delon, S. Heilliette, S. Grebenshchikov, B. Abel, R. Jost

Section B

Dynamics and Structure at Electrochemical Interfaces by New Spectroscopic Probes and Approaches

M. J. Natan, Presiding

8:40 329. Electrode rulers: Distance dependence of SPR coupling between colloidal Au nanoparticles and Au films. L. A. Lyon, L. R. He, E. A. Smith, M. J. Natan
9:20 330.
Electrodynamics studies of nanoparticle optical properties. T. Jensen, K. L. Kelly, A. Lazarides, G. C. Schatz
9:40 331.
In-situ surface plasmon study of the electropolymerization of an Fe(II)(vbpy) complex onto a gold surface. L. J. Noe, T. T. Ehler, J. W. Walker, J. Jurchen, Y. Shen, K. Morris, B. P. Sullivan
10:00 332. Fluorescence from fluorophores immobilized on a modified gold electrode. A. K. Gaigalas, L. Li
10:20 Intermission
10:40— 333. An infrared spectroelectrochemical study of methanol oxidation on fuel cell electrodes. P. W. Faguy, A. R. Rakitin, W. N. Richmond
11:20— 334. Dielectric constants of water at high electric fields: Molecular dynamics study. I-C. Yeh, M. L. Berkowitz
11:40— 335. Hydration effects on ion motion across organic films: Soft-landed ion study. K. Wu, M. J. Iedema, J. P. Cowin

Section C

Linear Conjugated Polyenes: A Celebration of the Scientific Career of Bryan Earl Kohler

D. S. Kliger, Presiding

8:20— 336. Ground and excited state relaxation dynamics of 1,3,5-cis-hexatriene in solution. R. J. Sension, N. A. Anderson, J. J. Shiang
9:00— 337. Femtosecond studies of electronic relaxation, vibrational relaxation, and rotational diffusion in all-trans-1,8-diphenyl-1,3,5,7-octatetraene. J. W. Lewis, A. Yee, R. H. O'Neil, J. Z. Zhang, D. S. Kliger
9:20— 338. Design of organic molecules with large two-photon absorption cross sections. J. W. Perry, M. Albota, S. Ananthavel, D. Beljonne, J. L. Bredas, B. Cumpston, D. L. Dyer, J. E. Ehlrich, A. A. Heikal, S. E. Hess, T. Kogej, S. M. Kuebler, I. Y. S. Lee, M. D. Levin, S. R. Marder, D. McCord-Maughon, H. Rockel, M. Rumi, G. Subramaniam, W. W. Webb, X. L. Wu, C. Xu
9:40— 339. A comparison of the ring opening reaction of 7-dehydrocholesterol to the formation of 1,3,5-cis-hexatriene from 1,3-cyclohexadiene. N. A. Anderson, R. J. Sension, J. J. Shiang
10:00— 340. Photoinduced color change within the PVC matrix containing methyl-violet: Formation of polyenes. S. Suzer, O. Birer
10:20 Intermission
10:40 341. Thermochromism in polyenes. R. L. Christensen, G. Rumbles, I. D. W. Samuel, R. R. Schrock, F. J. Schattenmann
11:20 342. A time-dependent quantum mechanical model of photoexcitation in conjugated polymers. M. N. Kobrak, E. R. Bittner
11:40 343. Linear-scaling localized-density-matrix method and its application to conjugated polymers. G. Chen, S. Yokojima, W. Liang, X. Wang, D. Zhou

Heavy Element Complexes: The Convergence of Theory and Experiment
Spectroscopy and Electronic Structure

Cosponsored with Nuclear Chemistry and Technology (see page XX)


THURSDAY AFTERNOON March 25, 1999

Section A

Unimolecular Reactions and Intramolecular Dynamics
Weakly Bound Molecules, Collision Effects, Thermal Dissociation

S. J. Klippenstein, Organizer, Presiding

1:20— 344. Non-adiabatic intramolecular and unimolecular dissociation dynamics in polyatomic molecules studied by time-resolved photoelectron spectroscopy. A. Stolow
1:40— 345.
IVR in triatomic van der Waals molecules. K. C. Janda, N. Halberstadt, M. Hern΅andez
2:00— 346. Excited state spectroscopy and dynamics of complexes of SH with rare gas atoms. A. B. McCoy, H-S. Lee, J. M. Herbert
2:20— 347. Quantum-resolved energy loss pathways in collisions of highly excited molecules: Insights into molecular motion at high energies. A. S. Mullin, M. S. Elioff, A. S. Lemoff, C. Rossi, R. Sansom
2:40— 348. Quantum scattering calculations on inelastic collisions between H atoms and vibrationally highly excited water molecules. G. Lendvay, G. C. Schatz
3:00— 349. Determining critical energies for unimolecular reactions: The decompositions of Cú2Hú4F radicals and cyclobutene. D. C. Tardy, R. P. Thorn, W. A. Payne, L. J. Stief, F. L. Nesbitt
3:20 Intermission
3:40 350. Microcanonical transition state theory rate coefficients from thermal rate constants via inverse Laplace transformation. P. K. Venkatesh, R. W. Carr, M. H. Cohen, A. M. Dean
4:00 351. Measured rates of dissociation of propane in Ar, Ne, Kr, and Xe. J. P. Hessler, P. J. Ogren
4:20 352. A variational transition state theory of nucleation: Application to small water clusters. S. M. Kathmann, G. K. Schenter, B. C. Garrett

Section B

Linear Conjugated Polyenes: A Celebration of the Scientific Career of Bryan Earl Kohler

R. L. Christensen, Presiding

1:20— 353. Internal electric fields versus strain fields: What determines the inhomogeneous broadening of electronic transitions? P. Geissinger, B. E. Kohler, S. G. Kulikov, V. Terpougov
2:00— 354. How the microscopic environment affects the spectroscopic properties of a probe molecule: octatetraene in Shpol'skii systems. J. C. Woehl, B. E. Kohler
2:40— 355. Temperature-dependent total emission spectra of azulene in polymers: Modeling using spectral densities. V. Gupta, A. B. Myers
3:20 Intermission
3:40 356. The singlet state photophysics and photochemistry of polyenes: Application of the twin state model and of the phase change rule. Y. Haas, S. Zilberg
4:20 357. Vibronic interactions in octatetraene. W. J. Buma, F. Zerbetto

Section C

Dynamics and Structure at Electrochemical Interfaces by New Spectroscopic Probes and Approaches

G. J. Meyer, Presiding

1:00— 358. Surface raman spectroscopy of electrochemical interfaces. J. E. Pemberton, P. Mrozek, K. J. Woelfel, A. Shen, G. G. Goodman, S. C. Nickerson, C. D. Zangmeister
1:40— 359. Electrochemical properties of modified n-type silicon and n-type indium phosphide surfaces. A. B. Bansal, W. J. Royea, J. A. Haber, M. Sturzenegger, N. Prokopuk, N. S. Lewis
2:20— 360.
Electron recombination and halide oxidation dynamics at dye-sensitized TiOú2 interfaces: Rate limitations for two related sensitizers. T. A. Heimer, E. J. Heilweil
2:40— 361. Femtosecond IR study of electron transfer dynamics in semiconductor nanoparticle/liquid interface. T. Lian, J. B. Asbury, H. Ghosh, Y-X. Weng, K. Hang
3:20 Intermission
3:40 362. Interfacial charge recombination from nanocrystalline titanium dioxide to rhenium sensitizers. G. J. Meyer, G. M. Hasselmann
4:20 363. Ultrafast studies of electron transfer at semiconductor/liquid interfaces. G. V. Hartland, I. B. Martini, J. H. Hodak
4:40 364. Photocurrent generated on a carotenoid-sensitized TiOú2 nanocrystalline electrode. G. Gao, A. J. Bard, L. D. Kispert

Heavy Element Complexes: The Convergence of Theory and Experiment
X-Ray Absorption Spectroscopy

Cosponsored with Nuclear Chemistry and Technology (see page XX)