Session: Electronic Structure and Reaction Dynamics of Open-Shel

Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27112.HTM

PHYS Sunday, April 6, 2008

8:00 AM-12:05 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Reactive Scattering and Energy Transfer Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: Stephen J. Klippenstein 8:00 AM Introductory Remarks 8:05 AM 29 Probing dynamical resonances in the F + H2 reaction Xueming Yang 3 8:45 AM 30 Crossed-beams and theoretical studies of hyperthermal reactions of O( P) with HCl and H2O Timothy K. Minton, Jianming Zhang, Amy L. Brunsvold, Hari P. Upadhyaya, Jon P. Camden, Jeffrey T. Paci, Sophya Garashchuk, George C Schatz 9:25 AM 31 Electronic polarization effects in the dynamics of the F/F*+ H2 reaction Marcelo P. de Miranda, F. J. Aoiz, Vicente Sáez Rábanos, François Lique, Millard H. Alexander 9:45 AM 32 Theoretical studies of the dynamics of X + CH4 (X=O,F,Cl,H) reactions Diego Troya, Joshua P. Layfield 10:05 AM Intermission 2 + 10:25 AM 33 Collisional quenching of OH A Σ radicals by H2: Dynamical signatures of passage through conical intersections Logan P. Dempsey, Craig Murray, Patricia A. Cleary, Marsha I Lester 11:05 AM 34 Quantum dynamics of H + O2 ↔ HO + O reactions Hua Guo 11:45 AM 35 Accurate potential energy surfaces involving transition metals: Applications of new correlation consistent basis sets and relativistic pseudopotentials for Sc through Hg Kirk A. Peterson, Detlev Figgen, Michael Dolg, Hermann Stoll

Electronic Structure and Reaction Dynamics of Open-shell Species -- Next Session Symposium Grid -- Division of Physical Chemistry -- Session Listing The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008

1 of 1 04/04/2008 04:44 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27257.HTM

PHYS Sunday, April 6, 2008

1:20 PM-5:20 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Spectroscopy and Potential Energy Surfaces of Open-Shell Species Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: Wesley D. Allen 1:20 PM 72 Spectroscopy and reaction dynamics of open-shell species: A quantum state resolved perspective David J. Nesbitt, Feng Dong, Melanie Roberts, Alex Zolot, Michael Ziemkiewicz 2:00 PM 73 Spectroscopy with strong vibronic interactions: The model Hamiltonian approach John F. Stanton, Mitchio Okumura 2:40 PM 74 Taming of a beast: Multimode nonadiabatic excited state dynamics in NO3 Wolfgang Eisfeld 3:00 PM 75 Cold molecule studies of OH, NH, and metastable CO Gerrit C. Groenenboom 3:20 PM Intermission 3:40 PM 76 Probing the dynamics and lifetime of the HOCO free radical by photoelectron-photofragment coincidence spectroscopy Robert E. Continetti 4:20 PM 77 Electron-driven acid-base chemistry: Proton transfer from hydrogen chloride to ammonia studied by anion photoelectron spectroscopy and ab initio theory Maciej S J Gutowski, Soren Eustis, Dunja Radisic, Kit H. Bowen, Rafal Bachorz, Maciej Haranczyk, Gregory K. Schenter 4:40 PM 78 Anionic species as electron transfer induced reaction precursors Richard Mabbs, Matthew van Duzor, Foster Mbaiwa 5:00 PM 79 Halogen atoms in cryogenic solid parahydrogen David T. Anderson

Previous Session -- Electronic Structure and Reaction Dynamics of Open-shell Species -- Next Session Symposium Grid -- Division of Physical Chemistry -- Session Listing The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008

1 of 1 04/04/2008 04:15 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27113.HTM

PHYS Monday, April 7, 2008

8:00 AM-12:00 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Electronic Structure of Radicals Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: John M. Herbert 8:00 AM 118 Renormalized coupled-cluster methods: Theoretical foundations and extension to open-shell systems Piotr Piecuch, Marta Wloch, Jeffrey R. Gour 8:40 AM 119 Methodological advances in state-specific multireference coupled cluster theory: Applications to benzynes, antiaromatics, novel carbenes, and benchmark systems Wesley D. Allen, Francesco A. Evangelista, Andrew C. Simmonett, Henry F. Schaefer III 9:20 AM 120 Study of biradicals and transition metal compounds with state specific equation of motion coupled cluster method Liguo Kong, Ondrej Demel, Marcel Nooijen 9:40 AM 121 Explicitly correlated coupled cluster methods for radicals Edward F. Valeev 10:00 AM Intermission 10:20 AM 122 Successes and challenges in the quantitative modeling of open-shell species Nathan DeYonker, Thomas R. Cundari, Angela K. Wilson 11:00 AM 123 Static correlation in open-shell systems by coupled cluster generalized valence bond methods Keith V. Lawler Jr., Martin Head-Gordon 11:20 AM 124 Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster method Yingbin Ge, Mark S. Gordon, Piotr Piecuch, Marta Wloch, Jeffrey R. Gour 11:40 AM 125 Leveraging graphical processing units (GPUs) for quantum chemistry Ivan S. Ufimtsev, Todd J. Martinez

1 of 1 04/04/2008 03:21 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27117.HTM

PHYS Monday, April 7, 2008

1:20 PM-5:20 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Open-shell Species in Clusters and Condensed Phase Sponsored by: PHYS Organizers: Jingsong Zhang Martin Head-Gordon Presiding: Mitchio Okumura 1:20 PM 168 Solvation and reactivity of the aqueous hydroxyl radical Christopher Adriaanse, Marialore Sulpizi, Joost VandeVondele, Michiel Sprik 2:00 PM 169 Complications in modeling the reaction dynamics of free radicals in solution phase Robert W. Ashcraft, William H. Green Jr. 2:40 PM 170 Dynamics and spectroscopy of open-shell species in water: The ionization process Christopher G. Elles, Christopher A. Rivera, Stephen E. Bradforth 3:00 PM Intermission 3:20 PM 171 Emission from electronically excited metal atoms and exciplexes during single-bubble sonoluminescence David J. Flannigan, Kenneth S. Suslick 3:40 PM 172 Characterization of open shell anion and cation cluster ions: Reaction intermediates and high energy isomers Mark Johnson 4:20 PM 173 Adjusting the knobs on hydrated-electron pseudopotentials John M. Herbert 5:00 PM 174 Studies of H atom and free radical reactions using unconventional spectroscopic methods Khashayar Ghandi

1 of 1 04/04/2008 03:22 PM Session: Computational Spectroscopy http://oasys2.confex.com/acs/235nm/techprogram/S27190.HTM

PHYS Tuesday, April 8, 2008

8:00 AM-12:00 PM Morial Convention Center -- Rm. 342, Oral Computational Spectroscopy Spectroscopy and Dynamics Sponsored PHYS by: Organizers: Krishnan Raghavachari H. B. Schlegel Presiding: Vladimir Chernyak 8:00 AM 181 Quadratic description of conical intersections, applications to structure, spectroscopy and dynamics Michael A. Robb, Fabrizio Sicilia, Benjamin Lasorne, Michael J Bearpark, Lluis Blancafort 8:40 AM 182 Simulating vibrational properties of hydrogen bonded systems through quantum wavepacket ab initio dynamics Srinivasan S. Iyengar 9:20 AM 183 Simulations of coherent exciton dynamics in multidimensional spectroscopy Darius Abramavicius, Dmitri Voronine, Shaul Mukamel 9:40 AM 184 First principles X-ray absorption spectroscopy of aqueous systems David Prendergast, Giulia Galli, Craig P. Schwartz, Janel S. Uejio, Richard J. Saykally 10:00 AM Intermission 10:20 AM 185 Single-conformation spectroscopy and dynamics in the complexity gap: Synthetic foldamers and flexible bichromophores Timothy S. Zwier, Esteban Baquero, William James III, Nathan R Pillsbury, Chirantha Rodrigo, Christian W Mueller, Samuel H Gellman, Soo-Hyuk Choi, David Plusquellic 11:00 AM 186 Using diffusion Monte Carlo to evaluate vibrational frequencies of fluxional systems Anne B. McCoy, Charlotte E. Hinkle 11:40 AM 187 Spectroscopy of condensed phase systems: Semiclassical approach Jian Liu, William H. Miller

Previous Session -- Computational Spectroscopy -- Next Session Symposium Grid -- Division of Physical Chemistry -- Session Listing The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008

1 of 1 04/04/2008 04:43 PM Session: Physical Chemistry Awards Symposium http://oasys2.confex.com/acs/235nm/techprogram/S26552.HTM

PHYS Tuesday, April 8, 2008

1:00 PM-5:00 PM Morial Convention Center -- Rm. 338, Oral Physical Chemistry Awards Symposium

Sponsored by: PHYS Organizer, Presiding: Laurie J. Butler 1:00 PM 223 Award Address (Peter Debye Award in Physical Chemistry, sponsored by E. I. du Pont de Nemours & Company). A half century journey through physical chemistry Michael L. Klein 1:40 PM 224 Award Address (Irving Langmuir Award in Chemical Physics, sponsored by General Electric Global Research). Probing chemical dynamics with negative ions Daniel M Neumark 2:20 PM 225 Award Address (Joel Henry Hildebrand Award in the Theoretical and Experimental Chemistry of Liquids, sponsored by ExxonMobil Research and Engineering Company). Computational studies of confined water Pablo G. Debenedetti, Peter J. Rossky, Nicolas Giovambattista 3:00 PM 226 Award Address (ACS Award in Theoretical Chemistry, sponsored by IBM Corporation). Methods for first principles predictions on complex systems, with applications to catalysis, nanoelectronics, fuel cells, pharma and materials science William A. Goddard III 3:40 PM 227 Award Address (Ahmed Zewail Award in Ultrafast Science and Technology, sponsored by Ahmed Zewail Endowment Fund established by Newport Corporation). Two-dimensional electronic spectroscopy of photosynthetic complexes Graham R Fleming, Elizabeth Read, Tessa Calhoun, Gabriella Schlau-Cohen, Yuan-Chung Cheng, Hohjai Lee 4:20 PM 228 Award Address (E. Bright Wilson Award in Spectroscopy, sponsored by the American Chemical Society). Electron spin resonance spectroscopy: A renaissance Jack H. Freed

Symposium Grid -- Division of Physical Chemistry -- Session Listing The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008

1 of 1 04/04/2008 04:43 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27110.HTM

PHYS Wednesday, April 9, 2008

8:00 AM-12:00 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Photodissociation Dynamics of Free Radicals Sponsored by: PHYS Organizer: Martin Head-Gordon Organizer, Presiding: Jingsong Zhang 8:00 AM 257 Nonadiabatic interactions, predissociation and ionization in open shell systems Hanna Reisler 8:40 AM 258 Spectroscopy and dynamics of the HCCO radical Arthur G. Suits, Cunshun Huang, Armando Estillore 9:20 AM 259 Reaction dynamics of the cluster reaction (N2O)2 + hν(193 nm) → 2NO: An investigation by 3-D velocity mapping Sebastian Kauczok, Niels Goedecke, Alexey I. Chichinin, Karl-Heinz Gericke, Christof Maul 9:40 AM 260 Imaging studies of the photodissociation dynamics of halogen oxides Simon W North 10:00 AM Intermission 10:20 AM 261 Spectroscopy and photodisssociation dynamics of hydrocarbon radicals Daniel M. Neumark 11:00 AM 262 Predissociation of the OH and SH radicals Chung-Hsin Yang, Konstantin Vidma, Dragana Radeovic, David H. Parker, Rebecca Rose, Andrew J. Orr-Ewing 11:40 AM 263 Photopredissociation dynamics of the SH/SD radical Xianfeng Zheng, Jingze Wu, Yu Song, Jingsong Zhang

1 of 1 04/04/2008 03:22 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27116.HTM

PHYS Wednesday, April 9, 2008

1:20 PM-5:20 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Free Radicals in Atmosphere and Other Chemical Processes Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: Simon W North 1:20 PM 306 Cavity ringdown spectroscopy of atmospheric free radicals Mitchio Okumura, Kana Takematsu, Matthew K. Sprague, Andrew K. Mollner, Stanley P. Sander, John F. Stanton 2:00 PM 307 HOCO radical chemistry Joseph S. Francisco 2:40 PM 308 Influence of hydrogen bonding on the spectra and reactivity of peroxy radicals Theodore S. Dibble, Jennifer A. Dabrowski, Joshua S. Kaplan 3:00 PM 309 High level electronic structure theory and stochastic master equation simulations for analysis of tropospheric aromatic oxidation David R Glowacki, Michael J. Pilling 3:20 PM Intermission 3:40 PM 310 The reactions of small resonantly-stabilized free radicals in molecular weight growth chemistry David L. Osborn, Talitha M. Selby, Craig A. Taatjes, Giovanni Meloni, Askar Fahr, Erin E. Greenwald, Goulay Fabien, Stephen R. Leone 2 4:20 PM 311 Temperature-dependent kinetics of the reactions of the CCN (X Π) radical with C2H2 and C2H4 Zhiqiang Zhu, Min Ji, Shaohua Zhang, Yang Chen 4:40 PM 312 Chemical kinetics studies in the oxidation of hypergolic fuels Steven D. Chambreau, Christopher J. Gallegos, Ghanshyam L. Vaghjiani 5:00 PM 313 Characterization of interaction between ammonia molecules and the benzene radical cation James Garvey

1 of 1 04/04/2008 03:22 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27106.HTM

PHYS Thursday, April 10, 2008

8:00 AM-12:00 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Spectroscopy and Potential Energy Surfaces of Open-Shell Species Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: John F. Stanton 8:00 AM 688 Spectroscopic detection and characterization of open-shell organic peroxy radicals in the near infra-red Terry A. Miller, Patrick Rupper, Erin N. Sharp, Gabriel M. P. Just, Patrick Dupré 2 2 8:40 AM 689 Rovibronic bands of the A B2 ← X B1 transition of C6H5O and C6D5O detected with cavity ringdown absorption near 1.15-1.32 µm Chi-Wen Cheng, Henryk Witek, Yuan-Pern Lee 2 9:20 AM 690 Near-UV and UV photodissociation dynamics of the CH3S radical via the Ã A1 state: The H-atom product channel Xianfeng Zheng, Yu Song, Jingze Wu, Jingsong Zhang 9:40 AM 691 Toward pure electronic spectroscopy Vladimir S. Petrovic, Robert W. Field 10:00 AM Intermission 10:20 AM 692 Photoelectron spectroscopy of cyclic C5-nNnH5-n anions: Vibronic coupling in azole radicals and Jahn-Teller effects in cyclopentadienyl radical W. Carl Lineberger, Takatoshi Ichino, John F Stanton 11:00 AM 693 Recent advances in the calculation of photoelectron spectra involving strongly coupled electronic states Michael S Schuurman, David R Yarkony 11:40 AM 694 Applications of EOM-CC Dyson orbitals to photoionization and photodetachment of excited state and open-shell molecules C. Melania Oana, Anna I. Krylov

1 of 1 04/04/2008 03:23 PM Session: Electronic Structure and Reaction Dynamics of Open-shel... http://oasys2.confex.com/acs/235nm/techprogram/S27115.HTM

PHYS Thursday, April 10, 2008

1:20 PM-5:20 PM Morial Convention Center -- Rm. 345, Oral Electronic Structure and Reaction Dynamics of Open-shell Species Reactive Scattering and Energy Transfer Sponsored PHYS by: Organizers: Jingsong Zhang Martin Head-Gordon Presiding: David L. Osborn 1:20 PM 728 A renaissance of Polanyi's rule: Effects of polyatomic reactant vibrations on reactivity Kopin Liu 2:00 PM 729 Crossed-beam reaction dynamics of atomic and molecular free-radicals: From combustion to interstellar space and planetary atmosphere chemistry Piergiorgio Casavecchia 2:40 PM 730 Chemical dynamics of bimolecular reactions of cyano radicals with unsaturated hydrocarbons Toward the stepwise build-up of the aerosol layer in Titan's atmosphere Fangtong Zhang, Xibin Gu, Ralf I. Kaiser 3:00 PM Intermission 3:20 PM 731 Kinetics of CH + N2 revisited with multireference methods Lawrence B. Harding, Stephen J. Klippenstein, James A. Miller 3:40 PM 732 Reaction dynamics of open shell radicals using full dimensional potential energy surfaces Joel M. Bowman, Chao Chen, Benjamin C. Shepler, Bastiaan J. Braams 4:20 PM 733 Probing radical intermediates of bimolecular addition/elimination reactions Laurie J. Butler, Laura R. McCunn, Kai-Chung Lau, Benjamin L. FitzPatrick 5:00 PM 734 Low temperature reactivity: Effects of reactant rotation Alexandre Faure, Laurent Wiesenfeld, Pierre Valiron

Previous Session -- Electronic Structure and Reaction Dynamics of Open-shell Species Symposium Grid -- Division of Physical Chemistry -- Session Listing The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008

1 of 1 04/04/2008 03:23 PM