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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 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 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 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 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
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