| PHYS | Wednesday, April 9, 2008 | ||
7:30 PM-10:00 PM Morial Convention Center -- Hall A, Poster | |||
PHYS Poster Session - Computational Spectroscopy and Reaction Dynamics | |||
| Sponsored by: | PHYS | ||
| Organizers: | H. Bernhard Schlegel Krishnan Raghavachari Jingsong Zhang Martin Head-Gordon | ||
| 554 | Theoretical study on reactions of ground state boron atom with ethylene (C2H4), allene (H2CCCH2), and methylacetylene (CH3CCH) C. H. Huang, C. H. Kao, H. L. Sun, A. H. H. Chang, R. I. Kaiser | ||
| 555 | Rotational and vibrational energy levels of the H-/H2 dimer using coupled cluster calculations and quantum Monte Carlo methods Patrick K. Moehlen, Robert J. Hinde | ||
| 556 | Rydberg states and dissociation dynamics of hydroxyethyl radicals Laura W. Edwards, Hanna Reisler | ||
| 557 | Solvent effect on optical properties of acetone: A time-dependent density functional theory approach combined with the effective fragment potential method Soohaeng Yoo, Federico Zahariev, Mark S. Gordon | ||
| 558 | Spectroscopy of multiply charged metal ions: Infrared studies of Mn2+(18-crown-6)(CH3OH)1-3 Jason D. Rodriguez, James M. Lisy | ||
| 559 | Synthesis and infrared characterization of Br-HBr and Br-DBr entrance channel complexes in solid parahydrogen Sharon C. Kettwich, David T. Anderson | ||
| 561 | Theoretical studies of the activation of small hydrocarbons (CxH2x+2: x=1,2,3) by chromium oxides (CrOn: n=0,+1) Felicia Nanguy, Timothy J. Dudley | ||
| 562 | Theoretical study of the H+CH4 and H+C2H6 reactions Joshua P. Layfield, Diego Troya | ||
| 563 | Theoretical study on luminescent dinuclear coinage metal(I) complexes containing N,N'-dimethylimidazol-2-ylidene ligand M. F. Tsai, T. W. Ho, Ivan J. B. Lin, A. H. H. Chang | ||
| 564 | Theoretical study on luminescent dinuclear coinage metal(I) complexes containing pyridine ligand Y. S. Wang, T. W. Ho, Ivan J. B. Lin, A. H. H. Chang | ||
| 565 | Theoretical study on luminescent dinuclear coinage metal(I) complexes: (N,N'-dimethylimidazol-2-ylidene)(carbazolate) M(I) (M = Au, Ag, Cu) L. G. Gao, S. H. Chen, C. H. Kao, Ivan J. B. Lin, A. H. H. Chang | ||
| 566 | TiAl3: Structure and its interaction with hydrogen Jiamei Yu, Jianjun Liu, Qingfeng Ge | ||
| 567 | Torsion-stretch coupling in the OH spectrum of cis-cis HOONO Matthew K. Sprague, Anne B. McCoy, Andrew K. Mollner, Mitchio Okumura | ||
| 568 | Tunneling splitting in H-atom transfer in malonaldehyde on ab initio potential energy surfaces Yimin Wang, Bastiaan J. Braams, Joel M. Bowman | ||
| 569 | Unimolecular dissociation dynamics of the methylsulfonyl radical using velocity map imaging Xiaonan Tang, Bridget Alligood, Britni Ratliff, David E. Szpunar, Emily Jane Glassman, Laurie J. Butler, Kai-Chung Lau | ||
| 570 | Vacuum ultraviolet excitation spectroscopy of autoionizing Rydberg states of atomic sulfur in the range of 73,350-84,950 cm-1 Xueliang Yang, Jingang Zhou, Brant Jones, C. Y. Ng, William M. Jackson | ||
| 571 | Vibrational state-dependent predissociation dynamics of ClO (A 2P3/2): Insight from the final correlated state branching ratios Kristin S. Dooley, Justine N. Geidosch, Hahkjoon Kim, Gerrit C. Groenenboom, Simon W. North | ||
| 572 | Paper Withdrawn | ||
| 573 | Ab initio calculation of 1H - 29Si coupling constants in organoalkoxysilanes Stephen E. Rankin, Jyothirmai Ambati | ||
| 574 | Charge distribution and structure of maximum spin LinX (n=2-7, X=Li and Na) clusters San-Yan Chu | ||
| 575 | Kinetics of synthesis of the ionic liquid 1-butyl-3-methylimidazolium bromide Jun Wang Sr., Xuzhao Yang Sr., Gangsen Li Sr., Zhenzhen Zhang, Yingying Shi, Lihui Luan | ||
| 576 | Quasiclassical trajectory calculations of the OH+NO2 association reaction Chao Chen, Benjamin C. Shepler, Bastiaan J. Braams, Joel M. Bowman | ||
| 577 | Reactions of small carbon-bearing radicals with unsaturated hydrocarbons: Product detection and low temperature kinetics Adam J. Trevitt, Fabien Goulay, Stephen R. Leone | ||
| 578 | Probing the O(3P) + allyl radical product channels via unimolecular photodissociation Benjamin L. FitzPatrick, Kai-Chung Lau, Laurie J. Butler, Jim J. Lin | ||
| 579 | 13C chemical shielding calculations of actinide complexes Anita M. Orendt, Xiao Guo, Julio Facelli | ||
| 580 | Paper Withdrawn | ||
| 581 | A quantum chemical investigation for cage structure of silsesquioxane based on [(3-methacryloxy)propyl]trimethoxylsilane Lijiang Hu, Di Wang, Changmei Song, Yanwei Song, Yu Liu | ||
| 582 | An implementation of meta-GGA type of density functionals Federico Zahariev, Sarom Sok, Mark S. Gordon | ||
| 583 | Assessing the performance of density functional theory on metal-salen catalysts: 3d6 and 4d6 metal centers Tait Takatani, John S. Sears, C. David Sherrill | ||
| 584 | Collisional quenching of OH A 2Σ+ by molecular hydrogen: OH X 2Π Product state distribution and branching between reactive and nonreactive pathways Logan P. Dempsey, Craig Murray, Patricia A. Cleary, Marsha I Lester | ||
| 585 | Computational studies of Ca-D vibrational probes in dipeptides Elizabeth A. Ploetz, Carrie S. Miller, Beth A. Lindquist, Steven A. Corcelli | ||
| 586 | Computational study of structural modifications to a novel class of paramagnetic chemical exchange saturation transfer (PARACEST) agents Whelton A. Miller III, Zhiwei Liu, Vojislava Pophristic | ||
| 587 | Dissociation dynamics of the HOOO radical upon IR excitation: Nature of chemical bonding Craig Murray, Erika L Derro, Timothy D. Sechler, Marsha I Lester | ||
| 588 | Electronic excited state properties of organic hydroperoxides Anna Melnichuk, Rodney J. Bartlett | ||
| 589 | Examining the Jahn Teller and pseudo-Jahn Teller effects in the nitrate radical Kana Takematsu, Mitchio Okumura, John F Stanton | ||
| 591 | Formation of covalent structures in ionic acetylene clusters Rachael A. Relph, Joseph R. Roscioli, Joseph C. Bopp, Mark A Johnson | ||
| 592 | Formation of interstellar HCCCCC via reaction of ground state carbon atom and diacetylene, HCCCCH C. Y. Huang, B. J. Sun, H. H. Kuo, K. T. Chen, H. L. Sun, C. H. Huang, M. F. Tsai, C. H. Kao, Y. S. Wang, L. G. Gao, R. I. Kaiser, A. H. H. Chang | ||
| 593 | Infrared spectra and ab initio calculations of K+(Tryptamine)(H2O)n=1-5 Amy L. Nicely, Dorothy J. Miller, James M. Lisy | ||
| 594 | Investigating excited state dynamics in 7-azaindole Molly B. Beernink, Nathan R Erickson, Nathaniel K. Swenson, Jonathan M. Smith | ||
| 595 | Modeling circular dichroism of some high-symmetry chiral molecules: ADF and Gaussian calculations Carl Trindle, Zikri Altun | ||
| 596 | Neutral-neutral reaction of ground state carbon atom with triacetylene, HCCCCCCH: Formation of interstellar 2,4,6-heptatriynylidyne, HCCCCCCC B. J. Sun, R. I. Kaiser, A. H. H. Chang | ||
| 597 | Nuclear hyperfine interactions in the open shell complexes O2-HF and O2-DF Shenghai Wu, Galen Sedo, Erik M. Grumstrup, Kenneth R. Leopold | ||
| 598 | Phosphorylation effect on conformation of dipeptides: Various spectroscopic experiments and comparisons with computer simulations Kyung-Koo Lee, Minhaeng Cho | ||
| 599 | Active-space equation-of-motion coupled-cluster methods for ground and excited states of radicals and other open-shell species Jeffrey R. Gour, Piotr Piecuch | ||
| 600 | An ab initio G3-type/statistical theory study of naphthalene and indene formation pathways originated from reactions of cyclopentadiene and cyclopentadienyl radical Vadim V. Kislov, Alexander M Mebel | ||
| 601 | An ab initio study of stability of lowest singlet and triplet states of aminofurazans Alexander V. Gaenko, Ajitha Devarajan | ||
| 602 | Comparing electronic structure calculations for the ground state dissociation of vinoxy radicals Doran I G Bennett, Laurie J. Butler, Hans-Joachim Werner | ||
| 603 | Crossed beam studies of the C + C2H2 and C2 + C2H2 reactions: Dynamics of C3, linear and cyclic-C3H, and C4H formation P. Casavecchia, F. Leonori, R. Petrucci, K. M. Hickson, E. Segoloni, A. Bergeat, N. Balucani | ||
| 604 | Crossed molecular beam studies of radical-radical reactions: O(3P) + hydrocarbon radicals (CH3 and C3H5) P. Casavecchia, F. Leonori, E. Segoloni, R. Petrucci, N. Balucani, A. Bergeat, D. Stranges | ||
| 605 | Dynamics of the O + acetylene and O + ethylene reactions from crossed beam experiments with soft electron-ionization detection: Primary products and branching ratios P. Casavecchia, F. Leonori, G. Capozza, E. Segoloni, N. Balucani, G. G. Volpi | ||
| 606 | Development of an open shell effective fragment potential Daniel D Kemp, Mark S. Gordon | ||
| 607 | Dynamics simulations of the dissociation of vibrationally excited HOSO2 to OH and SO2: IVR, dissociation rates, and the OH + SO2 high pressure limit David R Glowacki, Michael J. Pilling, Dmitrii Shalashilin, Emilio Martinez Nunez | ||
| 608 | Electronic structure and ionization potentials of the hydroxymethyl and 1-hydroxyethyl radicals Kadir Diri, Boris Karpichev, Hanna Reisler, Anna I. Krylov | ||
| 609 | General rule for the ionization behavior of alkyl and 1-alkenylperoxy radicals and the stability of their cations Giovanni Meloni, Talitha M. Selby, Fabien Goulay, Stephen R. Leone, David L. Osborn, Craig A. Taatjes | ||
| 610 | Heterogeneous catalytic oxidation of methyl pyridines Sonjela Bulku, Christine Sittler, Yevgeniya Alkayeva, Galina Zenkovetz, Alexei Shutilov | ||
| 611 | Macroconfiguration based approach for heavy element compounds: Implementation of relativistic generalized van Vleck perturbation theory (GVVPT3) Alexander Gaenko, Ajitha Devarajan, Roland Lindh, Mark R. Hoffmann | ||
| 612 | Matching-pursuit split-operator Fourier-transform simulations of excited state intramolecular proton transfer in 2-(2-hydroxyphenyl)-benzothiazole Yinghua Wu, Justin Kim, Victor S Batista, Jean-Luc Brédas | ||
| 613 | Molecular structures, acid-base properties, electron affinities, and reactivities of transition metal oxide clusters Shenggang Li, David A. Dixon | ||
| 614 | Optical properties in aqueous solution using the TDDFT/EFP1 method Sarom Sok, Soohaeng Yoo, Federico Zahariev, Mark S. Gordon | ||
| 615 | Photodissociative studies of the propyn-1-yl radical Paul E Crider II, Kathryn E. Kautzman, Luca Castiglioni, Daniel M Neumark | ||
| 616 | Potential energy curves determined by emission spectroscopy Christopher R. Brazier, Jose I Ruiz, Sylvia V. Parks, Michelle A. Tandoc | ||
| 617 | Solvent induced shifts in electronic spectroscopy Pooja Arora, Simon P. Webb, Mark S. Gordon | ||
| 618 | Temperature dependence of the OH radical absorption spectrum in water Patrick M Hare, Ireneusz Janik, Daniel M. Chipman, Ian Carmichael, David M. Bartels | ||
| 619 | The low-lying potential energy hypersurfaces of N3 Ioannis Kerkines, Zhi Wang, Keiji Morokuma, Peng Zhang | ||
| 620 | Ultrafast infrared spectroscopy of dilute HOD in aqueous salt solutions Yu-Shan Lin, J. L. Skinner | ||
| 621 | Ultraviolet photodissociation dynamics of the propargyl radical Xianfeng Zheng, Yu Song, Jingsong Zhang | ||
| 622 | Vibronic simulations of the photoelectron spectrum of the NO3 radical Bijoy Krishna Dey | ||
Symposium Grid -- Division of Physical Chemistry -- Session Listing
The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008