215th National ACS Meeting

Dallas, Texas March 29-April 1, 1998

Division of Physical Chemistry
Technical Program

SUNDAY MORNING March 29, 1998

Section A Kinetics of Combustion Processes
I. Potential Energy Surfaces

R. Berhson, Presiding D. W. Chandler, Organizer A. Wagner, Organizer

8:15 Welcoming Remarks
8:20 1. Laser studies of combustion processes - elementary steps and technical devices. J. Wolfrum
9:00 2. Radical-radical reactions: H+C2H5 and CH3+CH3. L. B. Harding, S. J. Klippenstein
9:40 3. Forward and inverse chemical dynamics. H. Rabitz
10:20 Break
10:40 4. Reactions of atomic carbon in pulsed molecular beams. H. Reisler, M. R. Scholefield, S. Goyal, D. Kolosov, J. H. Choi
11:20 5. High resolution spectroscopy of methylene and other simple carbenes: new data for comparing to high level calculations. T. J. Sears, A. J. Marr, B-C. Chang, S. W. North, C. Fockenberg, G. E. Hall
11:40 6. Optimization of the HCO potential. J. M. Bowman, J. Qi

Section B Water at Surfaces
Charge Transfer and Dielectric Properties of Interfacial Water

E. Stuve, Presiding B. D. Kay, Organizer

8:45 Welcoming Remarks
8:50 7. Desorption of positive and negative ions from and through condensed H2O layers: charge transfer and energy transfer processes. T. E. Madey, M. Akbulut, Z. Ma, P. J. Nordlander
9:20 8. Electron-simulated desorption of D2O ice: surface structure and electronic excitations. T. M. Orlando, M. T. Sieger, W. C. Simpson
9:50 9. Slow electron interactions with condensed water molecules and films. L. Sanche
10:20 Break
10:40 10. Femtosecond surface reaction dynamics at solid/liquid interfaces. R. J. D. Miller
11:10 11. Use of field emitter to probe water ionization and dielectric strength. T. D. Pinkerton, D. L. Scovell, E. M. Stuve
11:40 12. UHV water-solid interface studies with soft-landed ions. J. P. Cowin, A. A. Tsekouras, M. J. Iedema

Section C Molecular Structure and Reactivity in Supercritical Fluids
Dynamics and Kinetics #1

J. F. Kauffman, Organizer, PresidingJ. Brennecke, Organizer

8:30 Welcoming Remarks
8:40 13. Vibrational dynamics of polyatomic molecules in polyatomic supercritical fluids near the critical point. M. D. Fayer, R. S. Urdahl, D. J. Myers, K. D. Rector, P. H. Davis, B. J. Cherayil
9:20 14. Fast time-resolved IR spectroscopic studies of organometallic reactions in supercritical fluids. M. W. George, X. Z. Sun
9:40 15. Pressure dependence of H2 raman linewidths and positions in supercirtical water and carbon dioxide. S. F. Rice, J. J. Wickham
10:00 16. Solute-solvent clustering in a supercritical fluid: a direct correlation with spectroscopy. J. E. Adams
10:20 Break
10:40 17. Collisional energy transfer and reactions of highly excited molecules in supercritical fluids. J. Troe, K. Luther, D. Schwarzer
11:20 18. Solvent effects on energy transfer in supercritical fluids. J. Brennecke, D. P. Roek, J. Zhang, J. E. Chateauneuf

Section D Structure and Dynamics of Amorphous Materials and Glasses
I. Spectroscopy in Glasses

R. J. Silbey, Organizer, Presiding

8:15 Welcoming Remarks
8:20 19. Brillouin spectroscopy and physical aging dynamics of supercooled glycerol. R. A. MacPhail, R. A. Miller
8:40 20. The effect of high pressure on the dynamics of doped organic glasses: a photon echo study. E. L. Chronister
9:00 21. Temperature dependent vibrational pure dephasing in glasses, proteins, and liquids: Vibrational echo experiments. K. D. Rector, M. D. Fayer
9:40 22. Multiple-pulse femtosecond spectroscopy and collective mode-selective chemistry. K. A. Nelson, M. M. Wefers
10:20 Break
10:40 23. Infrared hole burning as a probe of disordered materials. H. L. Strauss, Z. Chen, S. Fei
11:00 24. Single molecule spectroscopy, photon echoes, and hole burning in low-temperature glasses. J. L. Skinner
11:40 25. Inertial solvation dynamics in proteins. W. F. Beck, W. M. Diffey, B. J. Homoelle, M. D. Edington

SUNDAY AFTERNOON

Section A Kinetics of Combustion Processes
II. Potential Energy Surfaces

P. L. Houston, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

1:20 26. State-to-state dynamics in many-atom systems. J. J. Valentini
2:00 27. Molecular beam dynamics of combustion reactions. P. Casavecchia
2:40 28. Crossed-beam studies of radical reaction dynamics. K. Liu, Y. T. Hsu, L-Y. Lai, P. Hermine
3:20 Break
3:40 29. Theoretical studies of reactions important in combustion. G. C. Schatz, K. Bradley, L. Pederson
4:20 30. Photodynamics of state-selected and oriented molecules. M. H. M. Janssen
4:40 31. Threshold effects in the unimolecular dissociation of NCCN. G. E. Hall, S. W. North, A. J. Marr

Section B Water at Surfaces
Water and Ice Surfaces I

B. D. Kay, Organizer, Presiding E. Stuve, Organizer

1:20 32. Vibrational spectroscopy of water films in UHV and applications to ambient water at interfaces. T. A. Ellis
1:50 33. Scanning tunneling microscopy investigation of H2O-adsorption on Pt(111). M. Morgenstern, J. Muller, T. Michely, G. Cosma
2:20 34. The surface structure of ice at 90K, and implications at other temperatures. M. A. Van Hove
2:50 35. Helium diffraction studies of water overlayers. S. J. Sibener, K. D. Gibson, M. Viste, E. Sanchez
3:20 Break
3:40 36. Relaxation rates at the ice surface: basis for identification of unique surface and subsurface spectra. J. P. Devlin, L. Delzeit, J. Hernandez
4:10 37. Modeling of icy surfaces, ice adsorbate interactions, and of water clusters. V. Buch
4:40 38. Thermodynamic continuity and mobility in amorphous solid water: evidence for the existence of supercooled liquid water at 150 K. R. S. Smith, C. Huang, G. A. Kimmel, K. P. Stevenson, B. D. Kay

Section C Molecular Structure and Reactivity in Supercritical Fluids
Dynamics and Kinetics #2

F. V. Bright, Presiding J. F. Kauffman, Organizer J. Brennecke, Organizer

1:40 39. The Effects of Solvation on Reaction Dynamics in Supercritical Fluids. O. Kajimoto, K. Sekiguchi
2:20 40. Measurement of electron transfer reactions in supercritical ethane. C. D. Jonah, K. Takahashi
2:40 41. Spectroscopic and kinetic investigation of carbocation reactivity in supercritical carbon dioxide. J. E. Chateauneuf, H. Jin
3:20 Break
3:40 42. Intermolecular interactions and effects on chemical processes in supercritical fluids. Y-P. Sun, C. E. Bunker, H. W. Rollins
4:00 43. Sub-critical and supercritical solvent effects on parallel reaction networks. J. T. Reaves, C. B. Roberts
4:20 44. Homogeneous catalysis in dense phase carbon dioxide. D. Pesiri, D. Morita, S. David, S. Buelow, R. Martinez, Z. Ding

Section D Electron Transfer
I. Chemical Physics of Electron Transfer

A. B. Myers, Organizer, Presiding M. A. Ratner, Organizer

1:35 Welcoming Remarks
1:40 45. Solvent control of vibrational mode coupling in intramolecular electron transfer. G. C. Walker
2:20 46. Intermolecular electron transfer in liquid and micelle solutions: isolating the contributions to the dynamics in diffusing systems. K. Weidemaier, H. L. Tavernier, M. D. Fayer
3:00 47. Dynamics and aggregation of electrolytes probed by triplet CT states. P. Piotrowiak, T. R. Schatz, R. Kobetic, J. Smith
3:20 Break
3:40 48. Laser control of condensed phase electron transfer. R. D. Coalson
4:20 49. Molecular mechanisms of solvation dynamics. B. M. Ladanyi

Section E Structure and Dynamics of Amorphous Materials and Glasses
II. Dynamics in Glasses and Amorphous Materials

M. D. Fayer, Presiding R. J. Silbey, Organizer

1:20 50. Spatially heterogeneous dynamics in supercooled liquids. M. Ediger
2:00 51. Optical studies of sulfur monochloride, A simple molecular glass-former. J. T. Fourkas, B. J. Loughnane, R. Farrer, L. A. Deschenes
2:40 52. Volume dependence of potential energy landscapes and the compressive properties of glasses. D. J. Lacks, D. L. Malandro
3:00 53. The properties of iron carbonyl incorporated into alumina gel. G. Ye, D. Sunil, H. D. Gafney
3:20 Break
3:40 54. Entropic approach to the dynamics of glassy state. U. Mohanty
4:20 55. Dynamics of a charge in polar glasses. Y. Dakhnovskii, V. Lubchenko, P. Wolynes
4:40 56. Structure and spectroscopy of amorphous silicon dioxide at the silicon/silicon oxide interface. M. Banaszak Holl, N. J. Greeley, F. R. McFeeley, K. Zhang

SUNDAY EVENING

Section A Poster Session: Physical Chemistry Division Posters
Physical Chemistry Posters Session #1

G. L. Richmond, Organizer

7:00 - 9:00

KINETICS OF COMBUSTION.

57. The dynamics of the O+(4S)+C2H2 reaction. Y-H. Chiu, R. A. Dressler, D. J. Levandier, S. Williams, E. Murad
58. An ab initio study of H+C2H6 and CH3+C2H6. D. W. Ewing, M. M. Zalar, M. J. Manka
59. Influence of catalytic surface on gas phase ignition. M. Forsth, F. Gudmundson, J. Persson, A. Rosén
60. Unimolecular pathways in the dissociation of acetyl cyanide. S. W. North, G. E. Hall, A. J. Marr, A. Furlan, T. J. Sears
61. Moderator dependence of muonium addition to nitric oxide. J. J. Pan, M. Senba, D. G. Fleming, D. J. Arseneau
62. The thermomolecular reaction of muonium with carbon monoxide. J. J. Pan, D. J. Arseneau, M. Senba, D. G. Fleming
63. An alternative internal rotation quantum number above the torsional barrier. J. T. Hougen
64. Detailed kinetic modeling studies of hydrocarbon oxidation. H. J. Curran, W. J. Pitz, C. K. Westbrook
65. Detailed chemical response of unsteady premixed flames. H. N. Najm
66. Experimental and ab initio investigations of Cl atom reactions with C3 unsaturated hydrocarbons. J. T. Farrell, J. T. Durant, C. Taatjes
67. High resolution photoionization, photoelectron, and photoelectron-photion conincidence spectroscopy using third generation synchrotron radiation. C-Y. Ng, C-W. Hsu, M. Evans, S. Stimson
68. Photoelectron spectra of metastable tetraoxygen by velocity map imaging. D. S. Peterka, M. Ahmed, H. Bevsek, A. G. Suits
69. A crossed molecular beam investigation of the reaction CL + propane -> HCL + C3H7 using VUV synchrotron radiation as a product probe. D. A. Blank, N. Hemmi, A. G. Suits, Y. T. Lee
70. Velocity map imaging of the O(1D) + D2-->Od+D reaction. M. Ahmed, A. G. Suits, D. S. Peterka
71. Mechanisms and dynamics of alkyl radical/atom reactions determined by time-resolved fourier transform infrared emission spectroscopy. R. A. Loomis, J. P. Reid, S. R. Leone
72. GRI-MECH--a comprehensively optimized detailed reaction mechanism for natural gas combustion and no formation of reburning. M. Frenklach, M. Goldenberg, C. T. Bowman, R. Hanson, D. F. Davidson, V. V. Lissianski
73. Experimental and theoretical studies of propane thermal decomposition. H. Yang, Z. Qin, V. V. Lissianski, W. C. Gardiner
74. Reaction mechanism for high-temperature ignition of propane. Z. Qin, V. V. Lissianski, H. Yang, W. C. Gardiner
75. Two-dimensional imaging of pyrazine recoil from the photodissociation of pyrazine-Ar van der Waals complexes. L. M. Yoder, J. R. Barker, T. Lorenz, D. W. Chandler
76. A statistical dynamical theory of collisional V-T energy transfer: deactivation of highly vibrationally excited CS2 and halogenated methanes by rare gases. A. Chimbayo, J. R. Barker
77. On the unimolecular decomposition of the phenyl radical. H. Wang, N. W. Moriarty, M. Frenklach
78. Surface collision-induced activation of gas-phase RDX molecules. T. D. Sewell, D. L. Thompson
79. Jet-cooled electronic spectra of methyl-substituted vinoxy radicals. J. C. Weisshaar, S. A. Williams
80. SECI, a semi-empirical method of predicting activation barriers for combustion reactions of transient refractory species. A. S. Blue, A. Fontijn
81. An effective-potential theory for the temperature dependence of thermal rate constants for hydrogen abstraction. D. Z. Goodson, S. M. Valone
82. Theoretical investigation of the unimolecular dissociation of vinylcyanide. A. Derecskei-Kovacs, S. W. North
83. Photolytic generation of radical intermediates important in combustion: HOCO from acrylic acid at 193 nm. L. J. Butler, D. C. Kitchen, N. R. Forde
84. Electronic structure studies of 1,2-didehydrogenation of arenes and rearrangement of aryenes to annealated cyclopentadienylidenecarbenes. J. Cioslowski, P. Piskorz, D. Moncrieff
85. Torsion-vibration coupling in methanol. X. Wang, D. S. Perry, Y. Ma, O. V. Boyarkin, T. R. Rizzo
86. Radical-radical kinetics: a new approach. C. Fockenberg, J. T. Muckerman, G. E. Hall, T. J. Sears, J. M. Preses, R. E. Weston, H. J. Bernstein
87. Energy transfer pathways from assigning spectra of chaotic molecules. M. Kellman
88. Global potential energy surfaces for small molecules: the reproducing kernel Hilbert space approach. T. Hollebeek, T-S. Ho, H. Rabitz
89. Guided ion beam studies of proton transfer reactions. V. F. DeTuri, K. M. Ervin, M. Su
90. Infrared spectroscopy and vibrationally mediated reaction dynamics of entrance channel complexes. M. I. Lester, D. T. Anderson, M. W. Todd
91. First-principles and semi-empirical molecular dynamics study of pentaerythritol tetranitrate (PETN) decomposition. C. Wu, F. Ree
92. Crossed beam studies of reactions of nitrogen and oxygen atoms in their first electronically excited state. P. Casavecchia, M. Alagia, N. Balucani, L. Cartechini, E. H. van Kleef, G. G. Volpi
93. Reactions of O(3P) atoms with alkenes: H2CH2CHO, CO and OH channels. R. Bersohn, R. Quandt, Z. Min, X. Wang
94. Pattern recognition extraction of the dynamics of highly vibrationally excited acetylene. M. P. Jacobson, J. P. O'Brien, J. J. Sokol, S. L. Coy, R. J. Silbey, R. W. Field
95. Hamiltonian scaling theory applied to acetylene pure bending dynamics. M. P. Jacobson, R. W. Field, C. Jung, H. S. Taylor

MOLECULAR STRUCTURE AND REACTIVITY IN SUPERCRITICAL FLUIDS.

96. Ultrafast time resolved studies of solvation and reactivity in supercritical fluid solvents. M. Khajehpour, J. Greever, J. F. Kauffman
97. An experimental study of the solute dependence of local density augmentation. J. E. Lewis, A. G. Robinson, S. J. Frankland, M. Maroncelli
98. Photoisomerization of diphenylpolyenes in supercritical fluids. K. L. Wiemers, J. F. Kauffman
99. Critical slowing down of chemical reactions in liquid mixtures. J. K. Baird, J. C. Clunie
100. How does the long-range structure of a near-critical fluid influence vibrational relaxation? G. Goodyear, S. C. Tucker
101. Density dependence of the Stokes shift in polar and non-polar supercritical fluids. K. Takahashi, K. Fujii, S. Sawamura, C. D. Jonah
102. Cooperative dielectric relaxation in ionic microemulsions. Y. Alexandrov, Y. Feldman, A. Puzenko, N. Kozlovich
103. Solvation in supercritical water: a molecular dynamics computer simulation study. B. D. Bursulaya, H. J. Kim
104. Deacetylation of chitin in sub- and supercritical fluids. J-I. Yamaguchi, K. Takahashi, T. Kakuchi, S-M. Han
105. Applications of supercritical fluid technology in materials chemistry. Preparations of semiconductor and metal nanoparticles using the rapid expansion of supercritical fluid solutions. Y-P. Sun, H. W. Rollins, R. Guduru, B. Ma

STRUCTURE AND DYNAMICS OF AMORPHOUS MATERIALS AND GLASSES.

106. Glass transition in the system melibiose-bovine serum albumin-water. P. M. Mehl
107. Spectroscopic probing of adsorption of uranyl to uranyl-imprinted silica sol-gel glass via steady-state and time-resolved fluorescence. S. Dai, Y. S. Shin, L. M. Toth, C. E. Barnes

NANOSTRUCTURE, MATERIALS, AND DEVICES.

108. A comparison of pressure-induced effects on red and green emitting silicon nanoparticles. J. D. Larsen, J. L. Coffer
109. The effect of pressure on the photoluminescence of polynucleotide-stabilized cadmium sulfide nanocrystals. X. Li, J. L. Coffer
110. Photoluminescence studies of bulk nanoscale gallium nitride, aluminum nitride, and aluminum/gallium nitride. J. L. Coffer, J. St. John, J. F. Janik, R. L. Wells
111. Electrodeposition of zinc on nickel electrodes. M. R. Marrero, M. P. Soriaga
112. Kinetically controlled growth and shape formation mechanism of platinum nanoparticles. J. M. Petroski, Z. L. Wang, T. C. Green, M. E. El-Sayed
113. Interfacial carriers dynamics of CDS nanoparticles. T. C. Green, M. E. El-Sayed, S. V. Marguet, S. L. Logunov
114. To Be Announced, Brad Rowland
115. Dye sensitization of nanocrystalline semiconductor particles. C. I. Butoi, B. T. Langdon, D. F. Kelley

GENERAL .

116. The spin-boson model and moment imaging. K. McDowell
117. A least-action variational method for determining tunneling paths in multidimensional system. T. Taketsugu, K. Hirao
118. Variational transition state theory in solution. Y-Y. J. Chuang, D. G. Truhlar, J. C. Corchado, C. J. Cramer
119. Rate calculations of IVR controlled unimolecular reactions in large molecules. J. A. Krouse, D. V. Shalashilin, D. L. Thompson, Y. Guo
120. Collision induced activation of peptides in the gas phase. O. Meroueh, W. L. Hase
121. Simulations of Cl-+CH3Cl->ClCH3+Cl- dynamics vs. translational energy. D. J. Mann, W. L. Hase
122. Measurement of the extent of reaction during polymerization using DSC, gel time and a newly discovered electrical phenomena. R. D. Sudduth, K. T. Posey, T. Wyatt, T. Wyatt
123. Dielectric relaxation spectroscopy of a DNA fragment and a synthetic oligonucleotide. R. B. Dowd, W. E. Vaughan
124. Mass spectrometric and ab inito computational studies of ions derived from boron trifluoride clusters. D. A. Hales, M. P. Barker, P. A. Haile, H. L. Hunt
125. Collisional V-T energy transfer from highly Vibrationally excited NO2 to inert gases: intramolecular vibronic coupling and long-range interactions. J. D. Brenner, L. Letendre, C. D. Pibel, E. Sirota, H. L. Dai
126. Molecular dynamics of C60 in chlorobenzne. A. A. Rodriguez, N. H. Martin, M. Issa
127. Production and analysis of metallocarbohedrene containing soot. B. J. Toleno, M. E. Lyn, A. W. Castleman Jr.

WATER AT SURFACES .

128. Simulation of desorption kinetics at a liquid-solid interface. T. W. Scott
129. Collisions of acidic gases with liquid glycerol. B. R. Ringeisen, G. M. Nathanson
130. Probing the structure of water molecules at air/water and CCl4/water interfaces in the presence of a charged surfactant through isotopic dilution studies using vibrational sum-frequency generation spectroscopy. S. L. Stuckmeyer, D. E. Gragson, G. L. Richmond
131. Equilibrium structures of water near model organic surfaces. T. Boland, G. R. Deardorff, R. J. Halter, D. L. Allara
132. Surface vibrational sum frequency spectroscopy studies of the liquid/air interface: dimethylsulfoxide, methanesulfonic acid, and water mixtures. H. C. Allen, D. E. Gragson, G. L. Richmond
133. Laser resonant desorption experiments on ice. J. A. Smith, S. M. George, F. E. Livingston
134. Comparison of the interaction of titania surfaces with two probe molecules, NH3 and D2O. W. S. Epling, G. S. Herman, M. A. Henderson, C. H. F. Peden
135. Thermal stability of boundary induced ordering of water at a charged solid/liquid interface. S. M. Dougal, M. S. Yeganeh
136. The dielectric relaxation of water molecules at the pores surface. A. Gutina, Y. Feldman, E. Axelrod, N. Kozlovich
137. An ab initio study of the interaction of water with cluster models of the aluminum terminated (0001) alpha-aluminum oxide surface. J. M. Wittbrodt, W. L. Hase, H. B. Schlegel
138. The structure and reactivity of sulfur chemisorbed on Pd(111) and Pd(110) single crystal electrodes. R. J. Barriga, J-J. Jeng, M. Bothwell, M. P. Soriaga
139. Surface effects and the low temperature crystallization of ices. R. F. Ferrante, M. H. Moore, J. A. Nuth III
140. Imaging the molecular dimensions and oligomerization of proteins at liquid/solid interfaces. M. J. Waner, M. Dantus, M. Schindler

MONDAY MORNING

Section A Kinetics of Combustion Processes
III. Kinetics

F. Tully, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

8:20 141. Quantum chemical applications in combustion spectroscopy and dynamics. C. M. Rohlfing
9:00 142. Rigorous quantum dynamics study of the H2+CN reaction in full dimensions. J. J. Zhang, W. Zhu
9:40 143. Experimental studies of thermal unimolecular reactions using a shock tube. J. V. Michael
10:20 Break
10:40 144. New methods for direct dynamics calculations of reaction rates of combustion reactions. D. G. Truhlar, J. C. Corchado, Y-Y. J. Chuang, P. L. Fast, J. Villa, E. L. Coitino
11:20 145. Infrared absorption probing of chemical kinetics. C. Taatjes, J. T. Farrell
11:40 Funding Agencies Status Report-Bill Kirchhoff, DOE, Frank Wodarczyk, NSF and friends

Section B Water at Surfaces
Solvation at Liquid/Liquid and Organic Interfaces

H. Jonsson, Presiding E. Stuve, OrganizerB. D. Kay, Organizer

8:20 146. The role of water in hydration force molecular dynamics simulations. M. L. Berkowitz, L. Perera, V. Essmann
8:50 147. Spectroscopy and dynamics at water interfaces. I. Benjamin
9:20 148. Transport of small molecules across liquid-liquid interfaces: a molecular dynamics study. L. X. Dang
9:50 149. Spectroscopic analysis of water at hydrophobic surfaces - a flotation chemistry perspective. J. D. Miller, Y. Hu, S. Veeramasuneni
10:20 Break
10:40 150. Structure and hydrogen bonding of water at liquid interfaces as studied by vibrational sum frequency spectroscopy. G. L. Richmond, D. E. Gragson
11:10 151. Alkyl chain conformation at liquid interfaces. Y. R. Shen, P. Miranda
11:40 152. Dynamics of water solvation at liquid interfaces. N. E. Levinger, R. E. Riter, D. M. Willard

Section C Molecular Structure and Reactivity in Supercritical Fluids
Dynamics and Kinetics #3

J. Brennecke, Organizer, Presiding J. F. Kauffman, Organizer

8:20 153. Spectroscopy and reaction chemistry in supercritical fluids. S. M. Howdle, P. Christian, P. B. Webb
9:00 154. Studies of solvation and rotational dynamics in supercritical fluids. M. Maroncelli, J. E. Lewis, M. P. Heitz, S. J. Frankland, A. G. Robinson
9:40 155. Rotational relaxation in supercritical carbon dioxide. T. W. Randolph, J. L. deGrazia, J. A. O'Brien
10:20 Break
10:40 156. Cyclopentane pseudorotation dynamics in supercritical carbon dioxide: solvent friction and solvent clustering. R. A. MacPhail, X. Pan
11:00 157. Rotational diffusion and unimolecular isomerization kinetics in supercritical fluid solvents. J. F. Kauffman, M. Khazehpour, K. L. Wiemers

Section D Electron Transfer
II. Biophysical Systems

G. C. Walker, Presiding M. A. Ratner, OrganizerA. B. Myers, Organizer

8:20 158. Probing excited state electron transfer by absorption and higher-order stark spectroscopy. S. G. Boxer, H. Zhou
9:00 159. Electron transfer in natural and synthetic proteins. P. L. Dutton, C. C. Page, X. Chen, B. R. Gibney, R. E. Sharp, D. Pilloud, C. C. Moser
9:40 160. Low-lying vibronic transitions as source of microscopic parameters of electron transfer in the "special pairs" of bacterial photosynthetic reaction centres. N. S. Hush, M. Hutter, J. R. Reimers
10:20 Break
10:40 161. Ultrafast spectroscopic studies of charge separation in Photosystem II. R. J. Sension, B. Donovan, L. A. Walker, C. F. Yocum
11:20 162. Connecting optical dephasing and electron transfer dyanamics in photosynthesis. N. F. Scherer, D. C. Arnett, L. D. Book
12:00 163. Electron transfer in the photosynthesic reaction center: mechanistic implications of mutagenesis studies. L. D. Zusman, D. N. Beratan

Section E Device Applications of Nanoscale Materials Symposium I.

S. O'Brien, Organizer, Presiding

7:55 Welcoming Remarks
8:00 164. Imaging with chromophore-modified self-assembled monolayers. M. A. Fox, J. K. Whitesell, A. McKerrow, W. Li, M. Wooton
8:40 165. Chemical structure, film morphology, and deposition process optimization of organic transistor semiconductors. H. E. Katz, J. Laquindanum, A. J. Lovinger, A. Dodabalapur, Z. Bao
9:20 166. Building a molecular nanotechnology industry. J. R. Von Ehr II, M. J. Dyer, J. M. Michelsen
9:50 167. Resist requirements for sub-100 nm microlithography. W. D. Hinsberg
10:20 Break
10:30 168. Selective electrodeposition of magnetic and metallic nanowires: A new approach to a fundamental technology. G. Fasol
11:10 169. Polymer light-emitting electrochemical cells: A device application of nanoscale chemistry. A. J. Heeger
11:50 170. Exploring carbon nanotubes for nanoscale devices. J. Han

Electrochemistry at Nanostructured Materials
Nanostructures and Electrochemistry

Cosponsored with Division of Colloid and Surface Chemistry

MONDAY AFTERNOON

Section A Kinetics of Combustion Processes
IV. Nobel Laureate Session for Bob Curl

S. R. Leone, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

1:20 171. Study of the structures of free radicals by infrared laser spectroscopy. R. F. Curl
2:00 172. Studies of combustion reactions by I-R kinetic spectroscopy. G. P. Glass
2:40 173. Some critical issues in combustion chemistry. J. A. Miller
3:20 Break
3:40 174. Formation of fullerenes and soot in flames. J. B. Howard
4:20 175. Large-scale production of fullerenes by combustion. J. M. Alford, M. D. Diener, J. D. Wright

Section B Water at Surfaces
Water and Ice Surfaces II

B. Kasemo, Presiding E. Stuve, Organizer B. D. Kay, Organizer

2:00 176. Mobile water at subfreezing ice interfaces: bulk or ordered? J. S. Wettlaufer
2:30 177. Water admolecules of ice Ih surface. H. Jonsson, E. R. Batista
3:00 178. The effect of contact potential on adhesion of ice to metals. V. Petrenko
3:20 Break
3:40 179. Scanning probe microscopy at liquid-solid interfaces. S. M. Lindsay
4:10 180. Investigation of ice-solid interfaces near -10 celsius by force microscopy: plastic flow and adhesive forces. S. C. Fain, B. Pittenger
4:40 181. Nanometer scale studies of water adsorption on ionic crystals, its effect on the hydration and mobility of surface ions, step motion and deliquescence. M. Salmeron, L. Xu, M. Luna, N. Melman, F. Rieutord

Section C Molecular Structure and Reactivity in Supercritical Fluids
Simulations

J. E. Adams, PresidingJ. F. Kauffman, Organizer J. Brennecke, Organizer

2:00 182. Solvent density inhomogeneities in supercritical fluids: effect on solute dynamics. S. C. Tucker
2:40 183. So why are fluorocarbons CO2-philic anyway?. J. K. Johnson, K. D. Jordan, E. J. Beckman, P. Diep
3:20 184. Absorption and depolarized Raman spectroscopy of supercritical water: a molecular dynamics computer simulation study. B. D. Bursulaya, H. J. Kim
3:40 Break
4:00 185. Dissolution of metal oxides in water at hydrothermal conditions. P. Balbuena
4:20 186. Molecular structure and phase diagram of n-heptane in supercritical ethane: a Gibbs-ensemble monte carlo study. J. I. Siepmann, M. G. Martin, B. Chen
4:40 187. Steric stabilization: effect of solvent quality on structure and interaction forces. J. C. Meredith, K. P. Johnston, I. C. Sanchez, J. J. dePablo

Section D Electron Transfer
III. Electron Transfer and Materials

R. J. Sension, Presiding M. A. Ratner, Organizer A. B. Myers, Organizer

2:00 188. A proposed model for electron conduction in DNA based upon pairwise anion pi stacking: electron affinities and ionization potentials of the hydrogen bonded base pairs. E. C. M. Chen
2:20 189. Recent advances in photorefractive polymer composites. W. E. Moerner, D. G. Grunnet-Jepsen, B. Smith, J. D. Wright
3:00 190. Semiconductor nanocrystallites: artificial atoms and heterostructures. M. Bawendi
3:40 Break
4:00 191. Chemical recognition of localized surface electronic structure in adsorbate-substrate charge transfer excited states. P. Kambhampati, A. Campion, M. C. Foster
4:20 192. Device aspects of organic electron transfer processes. R. C. Haddon
5:00 193. Measuring and understanding electron transport through organic molecules isolated or organized in monomolecular films. P. S. Weiss, L. A. Bumm, L. F. Charles, M. T. Cygan, T. D. Dunbar, J. J. Jackiw, J. A. Johnson, D. L. Allara

Section E Device Applications of Nanoscale Materials Symposium II.

S. O'Brien, Organizer, Presiding

2:10 194. Nanoscale matreials for optoelectronics. R. W. Brotzman, J. Aikens, H. W. Sarkas, J. M. Yessa
2:40 195. Spectroscopy and "blinking" of single semiconductor nanocrystals at room temperature. L. Brus
3:20 Break
3:40 196. Nanophase silicon as an optoelectronic/biocompatible material. J. L. Coffer
4:20 197. Molecular scale electronics. J. M. Tour
5:00 198. Device applications of nanoscale materials. T. Yadav, H. Hu, C. Xu, D. Routkevitch

Electrochemistry at Nanostructured Materials
Nanostructures and Power Sources

Cosponsored with Division of Colloid and Surface Chemistry

MONDAY EVENING

Sci-Mix Poster Session - Physical Chemistry Division

8:30 - 10:30 353. See subsequent listing.
357. See subsequent listing.
70. See previous listing.
129. See previous listing.
131. See previous listing.
132. See previous listing.
75. See previous listing.
133. See previous listing.
71. See previous listing.
348. See subsequent listing.
140. See previous listing.
77. See previous listing.
94. See previous listing.
96. See previous listing.
100. See previous listing.
97. See previous listing.
110. See previous listing.
113. See previous listing.

TUESDAY MORNING

Section A Kinetics of Combustion Processes
V. Kinetics

W. Gardner, Presiding D. W. Chandler, Organizer A. Wagner, Organizer

8:20 199. Quantum and semiclassical theory of chemical reaction rates. W. H. Miller
9:00 200. Variable reaction coordinate transition state theory. S. J. Klippenstein, L. B. Harding, M. C. Lin, S. Kristyan
9:40 201. Kinetics of the reactions of vinyl radicals. I. R. Slagle
10:20 Break
10:40 202. Kinetics of formaldehyde and formyl reaction pathways measured in ethylene flames. P. R. Westmoreland, A. Bhargava
11:20 203. Quantum transition state wavepacket method: H2 + OH reaction. J. C. Light, D. Zhang
11:40 204. Advances in laser techniques for shock tubes studies of chemical kinetics. R. Hanson

Section B Water at Surfaces
Reactions with Interfacial Water

J. P. Cowin, Presiding E. Stuve, Organizer B. D. Kay, Organizer

8:30 205. Diffusion and desorption kinetics on ice. S. M. George, F. E. Livingston
9:00 206. Thin film water on ionic insulators, an infrared study. G. E. Ewing, D. Ferry, M. Foster, S. J. Peters
9:30 207. The importance of water to heterogeneous chemistry in the troposphere. J. C. Hemminger, B. J. Finlayson-Pitts, H. C. Allen, M. Laux, M. Ivey, K. Martin
10:00 208. Collisions and reactions of gases with dilute supercooled sulfuric acid. M. D. Antman, J. R. Morris, G. M. Nathanson
10:20 Break
10:40 209. Adsorption and reaction at the liquid sulfuric acid surface. J. T. Roberts
11:10 210. Chemistry of small chlorine compounds at ice surfaces. J. M. Hicks, F. M. Geiger
11:40 211. Theory of HOCl adsorption on ice Ih surfaces. D. J. Doren, A. R. Robinson Brown

Section C Molecular Structure and Reactivity in Supercritical Fluids
Supercritcal Water

S. C. Tucker, Presiding J. F. Kauffman, Organizer J. Brennecke, Organizer

8:40 212. Contact ion pair structure in supercritical water solutions. J. L. Fulton, B. J. Palmer
9:20 213. Solvation in supercritical electrolyte solutions. Formal and experimental results. A. A. Chialvo, P. T. Cummings, J. M. Simonson, R. E. Mesmer
10:00 214. Complex hydrothermal reactions resolved by IR and Raman spectroscopy. T. B. Brill, A. J. Belsky
10:20 Break
10:40 215. Chemistry in supercritical water probed by positive muons. P. W. Percival, J-C. Brodovitch, K. Ghandi, B. Addison-Jones, J. Schuth, D. M. Bartels
11:00 216. Molecular simulation of chemistry in supercritical water. P. J. Rossky, K. P. Johnston, P. Balbuena

Section D Electron Transfer
IV. Chemical Physics

M. B. Zimmt, Presiding M. A. Ratner, Organizer A. B. Myers, Organizer

8:20 217. Driven electron transfer in a dissipative medium. Y. Dakhnovskii
8:40 218. Electron transfer dynamics of ions in size-selected clusters. W. C. Lineberger, A. Sanov, D. W. Boo, S. Nandi
9:20 219. Aspects of photo-induced electron transfer in mixed valence complexes. D. G. Evans
10:00 221. Electronic decoherence and excited state lifetimes in solution. P. J. Rossky, O. V. Prezhdo
10:20 Break
10:40 220. Superradiance in model aggregates of è-conjugated oligomers. E. S. Manas, F. C. Spano
11:00 222. Low-energy photoionization of water: proton-coupled electron transfer? D. M. Bartels, R. A. Crowell
11:20 223. Electron transfer in ruthenium (II) bisacetylide complexes: models for organometallic conducting polymers. M. O. Wolf, Y. Zhu, O. Clot, G. P. Yap

Section E Large Scale Electronic Structure Methods and Novel Applications I.

K. Raghavachari, Organizer, Presiding

8:15 Welcoming Remarks
8:20 224. Calculation of the electronic structure of proteins using semiempirical methods. J. J. P. Stewart
9:00 225. Applications of the semiempirical divide-and-conquer molecular orbital method. S. L. Dixon, J. J. Vincent, A. van der Vaart, K. M. Merz, Jr.
9:40 226. Localization, delocalization and renormalization in molecular electronic structure. M. P. Head-Gordon
10:20 Break
10:40 227. Linear scaling electronic structure methods and applications to carbon systems. G. E. Scuseria
11:20 228. An order(N) ab-initio method for the simulation of magnetic transition metals. S. C. Watson, E. A. Carter, M. K. Walters, P. A. Madden
11:40 229. Wavelet systems as multiresolution quantum mechanical bases. B. D. Johnson, J. L. Kinsey, J. P. Modisette, P. J. Nordlander

Electrochemistry at Nanostructured Materials
Golden Nanostructures

Cosponsored with Division of Colloid and Surface Chemistry

TUESDAY AFTERNOON

Section A Physical Chemistry Awards Symposium

G. L. Richmond, Organizer, Presiding

1:00 230. Ultrafast nonlinear spectroscopy of liquids, solutions, and proteins. G. R. Fleming
1:40 231. Transport in granular systems and supercooled liquids. I. Oppenheim
2:20 232. Solvent involvement in simple chemical reactions in solution. R. M. Hochstrasser
2:40 Break
3:00 233. Theoretical models for chemistry: ab initio and empircal. J. A. Pople
3:40 234. Time-reversal of cross-polarization: heat flow from hot to cold. A. Pines, M. Tomaselli, M. Ernst, B. Meier
4:20 235. Thermodynamics of aqueous electrolyte mixtures. R. N. Roy

TUESDAY EVENING

Electrochemistry at Nanostructured Materials
Poster Session

Cosponsored with Division of Colloid and Surface Chemistry

WEDNESDAY MORNING

Section A Kinetics of Combustion Processes
VI. Kinetics

J. R. Barker, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

8:20 236. Prediction of rigidity factors for thermal dissociation and recombination reactions. J. Troe
9:00 237. Application of bond-additivity-corrected (BAC) methods for accurate thermochemistry and kinetics of combustion processes. C. F. Melius
9:40 238. Experimental and computational studies of small aromatic radical reactions relevant to incipient soot formation. M. C. Lin, I. V. Tokmakov, J. Park, S. I. Gheyas
10:20 Break
10:40 239. Review of some reaction of phenyl radicals under high temperature conditions. T. Just, P. Frank
11:20 240. Oxidation of aromatic hydrocarbons: bond dissociation energies and reaction mechanisms. C. M. Hadad, C. Barckholtz
11:40 241. Product branching ratio measurements in NOX chemistry. J. F. Hershberger

Section B Water at Surfaces
Biological Interfaces, Self-Assembled Monolayers, and Nanofabrication

J. E. Pemberton, Presiding E. Stuve, Organizer B. D. Kay, Organizer

8:30 242. Lateral diffusion of single molecules at chemical interfaces. M. J. Wirth, D. J. Swinton, X. Huang
9:00 243. Adsorption of biomolecules at the solid-water interface. B. H. Kasemo
9:30 244. Interaction of water with ethylene glycol terminated self-assembled monolayers. M. Grunze, P. Harder, M. Buck, M. Zolk, A. Lampert, A. Pertsin
10:00 245. Micelle dynamics at water-copolymer interfaces characterized by atomic force microscopy. G. C. Walker, B. B. Akhremitchev, J. E. Bemis
10:20 Break
10:40 246. Molecular-scale views of the interaction of water vapor with hydroxy-terminated alkanethiol monolayers on Au(111). G. E. Poirier, E. D. Pylant
11:10 247. Metal pattern fabrication using a conducting tip atomic force microscope. S. L. Brandow, E. S. Snow, P. M. Campbell, J. M. Calvert
11:40 248. Modeling studies of water at self-assembled monolayers on a high temperature superconductor. C. A. Wells, J. E. Ritchie, J. T. McDevitt, C. R. Ankrum, J. Luckner, D. R. Kanis
12:00 249. The unexpected role of etchant diffusion in autocatalytic etching of Si(111). M. A. Hines, Y-C. Huang, J. Flidr, T. A. Newton

Section C Molecular Structure and Reactivity in Supercritical Fluids
Dynamics and Kinetics #4

S. M. Howdle, Presiding J. F. Kauffman, Organizer J. Brennecke, Organizer

8:20 250. Design and application of surfactants for carbon dioxide: from polymer synthesis to cleaning/extractions. J. M. DeSimone
9:00 251. The behavior of micellar systems formed in supercritical carbon dioxide and their use as nanobioreactors. F. V. Bright, E. D. Niemeyer, N. J. Bonzagni
9:40 252. Colloid and interface science in supercritical fluid systems. K. P. Johnston
10:20 Break
10:40 253. Micropolarity of AOT reverse micelles in supercritical ethane and in near-critical propane. Z. Shervani, Y. Ikushima
11:00 254. Cosolvent effect on AOT reverse micelles and colloidal particle production in supercritical fluid mixtures. C. B. Roberts, J. Cason

Section D Electron Transfer
V. Biological and Mechanistic Aspects

M. R. Wasielewski, Presiding M. A. Ratner, Organizer A. B. Myers, Organizer

8:20 255. Distance-dependent electron transfer in DNA hairpins. F. D. Lewis, R. L. Letsinger, T. Wu, Y. Zhang, X. Liu, S. Greenfield, M. R. Wasielewski
9:00 256. Non-covalent energy-and electron transfer model systems. J. L. Sessler, S. Springs, B. Wang, C. Brown, S. Muhunthan, D. O'Connor, A. Harriman
9:40 257. Solvent mediated electronic coupling in electron transfer. M. B. Zimmt, D. H. Waldeck
10:20 Break
10:40 258. Ex vivo designed electron transfer proteins. G. McLendon, M. Case, M. Mutz, J. Zhou
11:00 259. Evaluation of energy quantities governing electron transfer kinetics: the role of theory and computation. M. D. Newton
11:40 260. Electron transfer in modified bacterial photosynthetic reaction centers. M. E. Michel-Beyerle, G. Hartwich, H. Scheer

Section E Large Scale Electronic Structre Methods and Novel Applications II.

G. E. Scuseria, Presiding K. Raghavachari, Organizer

8:20 261. BLYP calculations: pseudospectral methods for large scale ab initio electronic structure calculations. R. A. Friesner
9:00 262. Large-scale SCF, DFT and local MP2 electronic structure calculations on clusters of inexpensive computers: structures of phthalocyanines, and NMR shieldings in peptides. P. Pulay, J. Baker, K. P. Wolinski, G. Magyarfalvi, M. L. Shirel
9:40 263. The ONIOM (our own intergrated N-layered molecular orbital and molecular mechanics) method, and its applications to calculations of large molecular systems. K. Morokuma, R. D. Froese, S. Dapprich, I. Komaromi, D. Khoroshun, S. Byun
10:20 Break
10:40 264. Biomolecular modeling with density functional theory and other tools: aspects of enzymatic mechanisms. D. R. Salahub, H. Guo, S. Sirois, J. F. Truchon, D. Wei
11:20 265. Calculation of nuclear magneitc resonance shielding tensors in large molecules: a comparison of MP2 and hybrid density functional methods for treating electron correlation. J. R. Cheeseman, G. W. Trucks, M. J. Frisch
11:40 266. The RI-MP2 method for large-scale correlated electronic structure calculations. D. E. Bernholdt

Electrochemistry at Nanostructured Materials
Nanostructured Semiconductors

Cosponsored with Division of Colloid and Surface Chemistry

WEDNESDAY AFTERNOON

Section A Kinetics of Combustion Processes
VII. Kinetics and Energy Transfer

H. L. Dai, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

1:20 267. The role of ion chemistry in combustion processes. T. Baer
2:00 268. Model development for dissociation, isomerisation and multichannel association reactions. M. J. Pilling, J. Gang, S. H. Robertson, N. J. Green
2:40 269. Some new results on energy transfer in very large molecules from shock-tube observations of relaxation, falloff, and incubation. J. H. Kiefer
3:20 Break
3:40 270. Vibrational, rotational and translational energy probes of high energy collision dynamics: desperately seeking the energy transfer distribution function. G. W. Flynn, C. Michaels, C. Tapalian, E. Sevy, P. Das
4:20 271. Collisional energy flow from highly excited molecules: speed, spin, wiggle and wag. A. S. Mullin, M. C. Wall, A. Lemoff, M. R. Fraelich, M. S. Elioff
4:40 272. The properties of diazocarbene [CNN] and the diazomethyl radical [HCNN] via ion chemistry and spectroscopy. G. B. Ellison, E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. A. Petersson, S. R. Kass

Section B Water at Surfaces
Solvation Phenomena at Solid Surfaces

J. L. Daschbach, Presiding E. Stuve, Organizer B. D. Kay, Organizer

1:50 273. Computer simulation studies of water and aqueous electrolyte solutions in confined environments. E. Spohr
2:20 274. Strong hydrogen bonding at Pt/electrolyte interfaces investigates by sum-frequency generation. K. A. Friedrich, W. Daum, F. Dederichs, W. Akemann
2:50 275. Surface Raman spectroscopy of interfacial water at metal electrodes in nonaqueous electrolyte solutions. J. E. Pemberton, K. J. Woelfel, A. Shen
3:20 Break
3:40 276. Some observations and hypotheses regarding roles of hydration in interfacial chemistry and electrochemistry. M. J. Weaver
4:10 277. UHV simulation of the electrochemical double layer: adsorption of HClO4/H2O on Au(111). G. Pirug, H. P. Bonzel
4:40 278. Interactions between hydrated cations and a charged surface at a solid/water interface. M. S. Yeganeh, S. M. Dougal

Section C Large Scale Electronic Structre Methods and Novel Applications III.

D. J. Doren, Presiding K. Raghavachari, Organizer

1:20 279. Large scale electronic structure methods with applications to catalysis and nanoscale technology. W. A. Goddard, R. P. Muller, Y. Wang, C. Kankel, F. Faglioni, C. Brandow, D. Mainz, J. Sefcik
2:00 280. Small is different: simulations for the nanoscale. U. Landman
2:40 281. Large scale condensed matter calculations with gaussian basis sets. J. Hutter, G. Lippert, M. Parrinello
3:20 Break
3:40 282. ACRES: adaptive coordinate real-space electronic structure. N. A. Modine, G. Zumbach, U. V. Waghmare, G. S. Smith, E. Kaxiras
4:20 283. Lithium polymer electrolytes: Li cation coordination and migration barriers. L. A. Curtiss, A. G. Baboul, A. Sutjianto, J. W. Halley
4:40 284. Prediction of vibrational spectra of polymers. M. Kertesz, C. H. Choi, G. Sun

Section D Electron Transfer
VI. Materials Systems and Theory

M. D. Newton, Presiding M. A. Ratner, Organizer A. B. Myers, Organizer

1:20 285. Electron tunneling in proteins: structural, dynamic and electron correlation effects. A. A. Stuchebrukhov
1:40 286. Conductance of molecular junctions. M. A. Reed
2:20 287. Ultrafast electron transfer reactions in donor-acceptor arrays as routes to a molecular switch. M. R. Wasielewski, E. M. Marsh, M. P. Debreczeny, D. Gosztola
3:00 288. Intervalence electron transfer. Relevance to molecular electronics. J. P. Launay
3:20 Break
3:40 289. Electron transfer and molecular conductance: similarities, differences and continua. V. Mujica, M. Kemp
4:20 290. Molecular wires: computation of the conductance decay length. A. Roitberg, V. Mujica, M. A. Ratner

Electrochemistry at Nanostructured Materials
The Soft Side of Nanostructures

Cosponsored with Division of Colloid and Surface Chemsitry

WEDNESDAY EVENING

Section A Poster Session: Division of Physical Chemistry Posters
Division of Physical Chemistry Poster Session #2

G. L. Richmond, Organizer

7:00 - 9:00

KINETICS OF COMBUSTION PROCESSES.

291. Calculation of reactive cross sections and microcanonical rates from kinetic and thermochemical data. J. P. Hessler
292. Determining hidden dynamical time scales through the rotational spectrum of a highly vibrationally mixed quantum state. B. H. Pate, D. C. Green, R. Holmberg, D. A. McWhorter
293. Reaction dynamics in polyatomic systems: the dynamics of the family of reactions H + XCN, branching rations and energy deposition. R. G. Macdonald, G. He, I. Tokue
294. Full dimensional quantum studies of highly excited bound and resonance states of H2O and HCO. C-Y. Yang, S. K. Gray, M. J. Davis, E. M. Goldfield, G. G. Balint-Kurti
295. Analytic energy gradients of multireference configuration interaction wave functions. R. Shepard, G. S. Kedziora
296. Bond dissociation energies via photoionization mass spectrometric measurements of transient species. B. Ruscic, M. Litorja
297. Photoelectron spectroscopy, gas phase acidity, and thermochemistry of tert-butyl hydroperoxide: mechanism for the rearrangement of peroxyl radicals. E. P. Clifford, G. B. Ellison, P. G. Wenthold, W. C. Lineberger, V. M. Bierbaum, R. Gareyev
298. Quantum molecular dynamics study of explosives. H. V. Brand, E. M. Kober
299. Determination of rate coefficients for reactions of formaldehyde pryolysis and oxidation in the gas phase. M. Frenklach, B. N. Eiteneer, C. L. Yu, M. Goldenberg
300. Hydrogen transfer channel of acetylene addition to phenyl. N. W. Moriarty, M. Frenklach, N. J. Brown
301. Detailed RRKM study of the product distribution of the reaction of acetylene with CH over extended temperature and pressure ranges. L. Vereecken, J. Peeters
302. Pyrolysis of furan at low pressures: vibrational relaxation, unimolecular dissociation, and induction delay. D. Fulle, J. H. Kiefer, Q. Zhang, R. D. Kern
303. Mechanistical studies on the growth of aromatic hydrocarbons in combustion processes. R. I. Kaiser, Y. T. Lee, H. F. Bettinger, P. R. v. Schleyer, P. R. Schreiner, H. F. Schaefer
304. Collisional energy transfer in multiple-well, multiple-channel chemically- and thermally-activated unimolecular reactions. P. K. Venkatesh, A. H. Dean, M. H. Cohen, R. W. Carr
305. Rate constant calculations of the propargyl-propargyl reaction. N. M. Marinov, C. F. Melius
306. An experimental and modeling investigation of a methane opposed flow diffusion flame. N. M. Marinov, W. J. Pitz, C. K. Westbrook, A. M. Vincitore, S. M. Senkan, C. F. Melius, A. E. Lutz
307. Analysis of the K-subband structure of the n 1 fundamental of propargyl radical H2CCº
CH. J. D. DeSain, L. Yuan, R. F. Curl
308. The rotationally resolved infrared spectrum of the n 1 and n 13 stretch of allyl radical. J. D. DeSain, S. D. Sharma, R. F. Curl
309. Structure and thermochemistry of cations derived from combustion free radicals. E. R. Grant, E. J. Zuckerman, M. C. Konopka, S. J. Jen, I. C. Chen, H. G. Hedderich
310. Unimolecular rate constants for elimination of HF and DF from chemically activated CF3CHFCHD3 in the gas phase. B. E. Holmes, D. A. Holmes
311. Radical concentrations in rich methane flames. A. McIllroy
312. Reaction set reduction at oscillatory ignition points. R. J. Olsen, D. G. Vlachos, Y. K. Park
313. Chemical kinetics of HNF and N3: Generation by the reaction of HN3 with F and subsequent removal reactions. K. B. Hewett, D. W. Setser
314. Kinetic study of the reaction of Zr(a3F2) with O2, CO2, N2O, NO, H2O and SO2 from 296 to 498 K. M. L. Campbell
315. Depletion kinetics of Ni(a3FJ,a3DJ) by SO2. R. E. McClean
316. Reduced Chemistry of NO formation and destruction. V. V. Lissianski, V. M. Zamansky, W. C. Gardiner
317. A kinetics and product study on reactions of C6H5O radical with C6H5O, O3, NO2, and NO at 298 K. Z. Li, Z. Tao
318. Energy transfer distribution functions of highly vibrationally excited methylpyrazine from state resolved collisional energy transfer data. E. Sevy, G. W. Flynn
319. Theoretical analysis of polarization spectroscopy for quantitative concentration and temperature measurements. R. P. Lucht, T. A. Reichardt
320. Zero kinetic energy photofragment spectroscopy: the threshold dissociation of NO2. P. L. Houston, J. A. Muller
321. Fast-beam radical photochemistry: characterization of combusion pathways and intermediates. D. M. Neumark, D. H. Mordaunt, H. Choi, R. T. Bise
322. The photochemistry of diacetylene with butadiene and cyanoacetylene. T. S. Zwier, C. R. Ramos, C. A. Arrington, A. Robinson

ELECTRON TRANSFER

323. A three-state model for two-electron transfer reactions. L. D. Zusman, D. N. Beratan
324. Theoretical studies on excited states of porphin. O. Kitao, H. Ushiyama
325. Demonstration of the Marcus inverted region at the semiconductor-liquid interface. I. Martini, G. V. Hartland, J. H. Hodak
326. Electron transfer between electrodes and adsorbed proteins. A. K. Gaigalas, T. Ruzgas, V. L. Vilker
327. Binding and electron transfer between putidaredoxin and cytochrome P450CAM. Theory and experiments. A. Roitberg, M. Holden, M. Mayhew, D. N. Beratan, I. Kurinikov, V. L. Vilker
328. Electron transfer matrix element in condensed phases. D. Matyushov, B. M. Ladanyi
329. Two weakly-coupled electronic states and the charge transfer state formation of 4-(9-anthryl)aniline. S. Lee, O. Kajimoto
330. Electronic interaction and charge transfer efficiencies in aromatic donor-acceptor-systems. T. Fiebig, W. Kuhnle, H. Staerk
331. Electroabsorption and resonance Raman spectroscopy of trans-substituted Creutz-Taube derivatives: suggestions of partial valence localization. R. Williams, J. T. Hupp
332. Photoinduced electron transfer in self-assempled oligopeptide-metalloprophyrin complexes: temperature dependence study. M. Aoudia, A. Guliaev, N. Leontis, M. A. J. Rodgers
333. The experimental and theoretical electron affinities of the dehydrogenated radicals of adenine, guanine, cytocine, uracil and thymine. E. C. M. Chen
334. Theoretical studies of solvent effects on the electron transfer matrix element. R. J. Cave, T. Henderson, E. Miller
335. Electron transfer along double stranded oglogonucleotides. G. Hartwich, A. Heller, T. DeLumley-Woodyear
336. Enantioselective electron transfer reactions of helical RU(II) complexes. J. F. Wishart, S. Sakaki, T. Hamada, E. Fujita, B. S. Brunschwig
337. Electroless noble metal deposition onto and dissolution from Si(111). I. I. Suni, R. Srinivasan, D. Chopra
338. Charge transport in redox polymer based on NI 5-methyl-2,9- bis(2-hydroxyphenyl)-1,10-phenanthroline complex. G. Peng, K-Y. Wong, L. Wen

SPECTROSCOPY AND STRUCTURE OF MOLECULES .

339. Directed organization [DOi-j] groups of topological bonding. D. Gurel, O. Gurel
340. Ab inito calculations of the structure, vibrational spectra, and barrier height of the conformers of OST (OXY-S-TRIAZINE). A. K. Wilson, D. L. Thompson
341. Simulation of the HeI photoelectron spectra of HBS and FBS. F-T. Chau, E. P-F. Lee, D. Wang
342. An ab initio calculation of the vertical electronic states of cyclorpropene. J. F. Diamond, A. Matsuda, J. Dykstra
343. Low-frequency vibrations and two dimensional potential energy surface for phthalan. S. Sakurai, T. Klots, N. Meinander, C. Whei-Yi, E. J. Bondoc, J. Laane
344. First-order hyperpolarizabilities of ionic non-linear optic chromophores. H. B. Simpson, S. B. Allin
345. Raman excitation profiles of RU(NH3)4Bipyridine2+. J. Streiff, J. L. McHale
346. Resonance Raman study of solvent dynamics on the spectral broadening and intramolecular charge transfer of a hemicyanine dye in aqueous solution. X. Cao, J. L. McHale
347. Non invasive in situ monitoring of hydrolysis/condensation reactions of titania alkoxide in air. G. Puccetti, R. M. Leblanc
348. An instrumental design for the spectroscopic measurement of ground and excited state levels of molecules in supersonic jets. K. Morris, J. Laane
349. Infrared, Raman, and fluorescence spectra of 2-methylcyclopentan-1-one. A. del Rosario, J. Laane, K. Morris
350. Molecular motion of zirconocene dichloride in the solid state revealed by 13C-NMR spectroscopy. S. Tabata
351. Intramolecular Raman non-coincidence effect in liquid di-alkyl phthalates. V. S. Sullivan, Y. J. Kim, H-C. Chang, J. Jonas
352. Adsorption of cyanopyridines on colloidal surfaces: Insights gained from a force field and normal mode analysis of isotopically labeled cyanopyridines (-Cº
15N). P. W. Jagodzinski, C. M. Coyle, J. A. Bowers

LARGE SCALE ELECTRONIC STRUCTURE METHODS AND NOVEL APPLICATIONS

353. Divide-and conquer approach to calculate electronic response properties of macromolecules. I. V. Kurnikov, D. N. Beratan
354. Evaluation of nuclear quadrupole constants for compounds of the first row elements from ab initio calculations. E. A. Nantsis, M. E. Zandler, R. W. Carper
355. Constancy of Dom(AB2)/Dom(AB) ratios. C. A. Deakyne, D. Xu, J. F. Liebman
356. Comparison of predicted circular dichroism of peptides using semi-empirical, ab initio, and molecular mechanics. K. S. Pierce, K. A. Thompson
357. Orbital optimization with scope control - an efficient O(N) method. J. Kong, B. G. Johnson, M. P. Head-Gordon
358. Substituent effects on the reaction path of the catalyzed hydrosilation reaction. B. M. Bode, M. S. Gordon
359. Bond length alternation in large oligoenes and annulenes. M. Kertesz, C. H. Choi
360. Theoretical studies of the reaction path of CO+ and C3H8. D. G. Fedorov, M. S. Gordon
361. Grid-free density functional theory. K. R. Glaesemann, M. S. Gordon
362. Benzo-annulenes: an explosive way to new materials-thermochemistry and structure. V-A. Glezakou, M. S. Gordon
363. Carbon-20 isomers studied by ab initio SCF, DFT, and semiempirical methods. L. L. Griffin, D. J. Klein, T. G. Schmalz, D. Babic, A. T. Balaban
364. Effects of hydration on the molecular structure of divalent metal ion-fulvic acid complexes. E. A. Nantis, R. W. Carper, M. E. Zandler
365. Electronic structure and optical properties of bare and coated C60 molecule. D. Östling, A. Rosén
366. Deposition of high resolution metal and metal oxide patterns in silica glass; application to optical technology. D. Sunil, A. W. McQuade, G. Ye, H. D. Gafney
367. DFT study of rhodium dimer catalysts for formation of cyclopropanes. S. C. Williams
368. Computational studies of catalytic cracking in large cluster models of zeolite H-ZSM-5. S. A. Zygmunt, L. A. Curtiss, L. E. Iton
369. Quantum coulomb problem for electronic structure calculations on periodic systems. K. N. Kudin, G. E. Scuseria
370. Noble gas endohedral complexes of C70. A. Restrepo-Cossio, G. E. Scuseria
371. Excitation energies of large molecules using time dependent density functional theory. R. E. Stratmann, G. E. Scuseria
372. Efficient implementation of the Laplace-MP2. P. Y. Ayala, G. E. Scuseria
373. Linear scaling semiempirical methods. A. D. Daniels, G. E. Scuseria
374. Improving SCF convergence utilizing fractional occupation numbers. A. D. Rabuck, G. E. Scuseria
375. Fourth-order density matrix expansion for exchange energy functionals. J. Jaramillo, G. E. Scuseria
376. Comparison of correlation energy obtained with coupled cluster and density function theory. X. Wang, G. E. Scuseria

THURSDAY MORNING

Section A Kinetics of Combustion Processes
VIII. Kinetics and Modeling

A. McIllroy, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

8:20 377. Kinetics of alkyl radical association. W. L. Hase
9:00 378. Chemically-activated reactions in combustion systems. A. M. Dean, J. Bozelli
9:40 379. The role of excited peroxy intermediates in the oxidation of alkyl radicals. E. W. Kaiser, M. M. Maricq, T. J. Wallington
10:20 Break
10:40 380. Testing and measuring combustion kinetics using LIF in low-pressure flames. G. P. Smith
11:20 381. Reactivity of atmospheric ions with hydrocarbon fuel constituents. R. A. Morris, S. T. Arnold, A. A. Viggiano
11:40 382. Constraints to the standard RRKM treatments of unimolecular reaction under high temperature combustion conditions. W. Tsang, V. Mokrushin

Section B Water at Surfaces
Electrochemical Phenomena

M. J. Weaver, Presiding E. Stuve, Organizer B. D. Kay, Organizer

8:30 383. Spectroscopic and electrochemical studies of adsorption of organic surfactants at Au(HKL) electrodes. J. Lipkowski, A. Chen, D. Bizzotto, S. Roscoe, V. Zamlynny
9:00 384. The interfacial chemistry of well-defined Pd bulk and film electrodes. M. P. Soriaga
9:30 385. ISHGA study of specifid adsorption at crystalline gold and silver electrodes. B. Pettinger, C. Bilger, J. Lipkowski, G. Beltramo, W. Schmickler
10:00 386. The interfacial properties of well-defined Pd single crystal electrodes in aqueous halide/pseudohalide solutions. W. F. Temesghen, J-J. Jeng, M. P. Soriaga, M. R. Marrero
10:20 Break
10:40 387. Adsorbed CO oxidation kinetics as a probe of water activation on platinum electrodes. C. Korzeniewski, J. Huang
11:10 388. Deposition, characterization and reactivity of ruthenium deposits on well-defined platinum surfaces in aqueous media. A. Wieckowski, W. Chrzanowski, G. Tremiliosi-Filho, H. Kim
11:40 389. Catalytic H2O2 decomposition on surface-modified palladium polycrystalline surfaces. A. Salinas, A. Ashley-Facey, M. P. Soriaga

Section C Large Scale Electronic Structre Methods and Novel Applications IV.

M. P. Head-Gordon, Presiding K. Raghavachari, Organizer

8:20 390. Predicting reaction mechanisms on semiconductor surfaces from first-principles calculations. D. J. Doren
9:00 391. Reactions of hydrogen on the Si(100) surface. K. D. Jordan, J. A. Steckel
9:40 392. Next generation computational chemistry software targeting the DOE's environmental mission. J. A. Nichols, M. Dupuis, R. J. Harrison, R. A. Kendall, T. P. Straatsma
10:20 Break
10:40 393. Theoretical studies of silicon oxidation. B. B. Stefanov, K. Raghavachari
11:20 394. A first-principles simulation method for active sites with a large surroundings. C. P. Ursenbach

Section D Electron Transfer
VII. Chemical Physics

M. A. Ratner, Organizer, Presiding A. B. Myers, Organizer

8:40 395. Ab initio molecular orbital/molecular dynamics simulations of electron transfer. R. Wheeler, S. Skokov
9:00 396. Metal-to-ligand charge transfer in the gas-phase cluster limit. L. A. Posey, T. G. Spence, B. T. Trotter
9:20 397. Electron transfer rates of ion pairs in solution with vibrational resolution. K. G. Spears, R. Zhang, T. Marin, H. Shang
10:00 398. Excited-state vibrational coherence and ballistic charge transfer in the bacteriochlorophyll dimer protein B820. W. F. Beck, W. M. Diffey, B. J. Homoelle, M. D. Edington
10:20 Break
10:40 399. Interrogating electron transfer processes via nonlinear spectroscopic methods. J. T. Hupp, F. Vance, R. Williams
11:20 400. Vertical and relaxed structures of radical ions from CW and time-resolved resonance Raman spectroscopy. A. B. Myers, J. T. Godbout, M. D. Pietrzykowski, J. L. Goodman, I. R. Gould

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THURSDAY AFTERNOON

Section A Kinetics of Combustion Processes
IX. Modeling and Flames

H. N. Najm, Presiding A. Wagner, Organizer D. W. Chandler, Organizer

1:20 401. Some fundamental kinetic mechanistic and modelling studies on simple oxygenates. F. L. Dryer
2:00 402. Chemical kinetics modeling of hydrocarbon oxidation with applications in air toxic formation from flames and autoignition related to internal combustion engines. W. J. Pitz, H. J. Curran, N. M. Marinov, C. K. Westbrook
2:40 Bob Dibble
3:20 Break
3:40 403. Direct numerical simulation of turbulent flames. J. H. Chen, T. Echekki, H. G. Im
4:20 404. The effects of unsteadyness on the structure of premixed flames. P. H. Paul
4:40 405. A method of simplifying complex kinetic systems based on attracting low-dimensional manifolds. R. T. Skodje, M. J. Davis

Section B Water at Surfaces
Water Adsoorption on Solid Surfaces

C. H. F. Peden, Presiding E. Stuve, Organizer B. D. Kay, Organizer

1:50 406. Kinetics of water adsorption, desorption, and hydroxylation on MgO(100). J. L. Daschbach, M. J. Stirniman, R. S. Smith, S. A. Joyce, B. D. Kay
2:20 407. Structural and dynamic investigation of the water/alpha-alumina interface. W. F. Schneider, K. C. Hass, A. Curioni, W. Andreoni
2:40 408. The titration of cation sites on an oxide surface by adsorbed water: D2O adsorption on Fe3O4(001). C. H. F. Peden, I. Z. Ismagilov, G. S. Herman, Y. Gao, S. A. Chambers, Y. J. Kim
3:00 409. Rotational dynamics and structure of adsorbed water on charged clay mineral surfaces. J. A. Greathouse, G. Sposito, A. T. Davison
3:20 Break
3:40 410. Probing the surface chemistry of single crystal metal oxides with water. M. A. Henderson
4:10 411. The structure of a water-oxide interface and the prediction of x-ray absorption fine structure spectroscopy. G. K. Schenter, M. I. McCarthy, J. J. Rehr
4:40 412. Theory of water adsorption on Si and Ge(100)-2x1 surfaces. R. Konecny, A. C. Foraker, D. J. Doren

Section C Large Scale Electronic Structure Methods and Novel Applications V.

K. M. Merz, Jr., Presiding K. Raghavachari, Organizer

1:20 413. Approaches to the study of enzyme reaction mechanisms. R. V. Stanton, P. A. Kollman
2:00 414. Electronic structure calculations of chemical reactions in proteins and solutions. A. Warshel
2:40 415. Quantum mechanical modeling of protonation and redox events in protein active sites. D. A. Case
3:20 Break
3:40 416. Ab-initio path integral molecular dynamics of water wires. M. L. Klein, H. S. Mei, M. E. Tuckerman, D. Sagnella
4:20 417. Electronic structure calculations of vitamin B12 and its derivatives using a novel combined quantum-classical method. I. B. Bersuker, M. K. Leong, J. E. Boggs, R. S. Pearlman
4:40 418. Partial charges, dipole moments, and solvation energies for ground and excited states of molecules by the INDO/S, CM2 and SM5.42R methods. J. Li, B. W. Williams, C. J. Cramer, D. G. Truhlar

Section D Electron Transfer
VIII. Extended Systems

L. A. Posey, Presiding M. A. Ratner, Organizer A. B. Myers, Organizer

1:20 419. Ultrafast photo-induced electron-transfer from solvent: intertial solvent dynamics and electron coupling. R. J. Cave, E. W. Castner
1:40 420. Lifetime and energy distributions of excited CT states in polymers. I. R. Gould, T. A. Rhodes, J. L. Goodman, R. H. Young, S. Farid
2:20 421. Inelastic scattering in bridged intramolecular electron transfer reactions. W. B. Davis, M. R. Wasielewski, M. A. Ratner, A. Nitzan
2:40 422. Reaction kinetics coupled to a relaxing environment. Y. A. Berlin, F. F. Sighart, A. L. Burin
3:00 423. Interfacial electron injection in dye sensitized TiO2 films measured by time resolved infrared spectroscopy. T. A. Heimer, E. J. Heilweil
3:20 Break
3:40 424. Femtosecond IR study of interfacial electron transfer in semiconductor nanoparticle colloids. T. Lian, H. Ghosh, J. B. Asbury
4:00 425. Theoretical and computational approaches for electron transfer across the electrode-electrolyte interface. G. A. Voth

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