TI. THEORY

TUESDAY, JUNE 22, 2010 - 1:30pm

Room: 1015 McPHERSON LAB


Chair: RUSSELL PITZER, The Ohio State University, Columbus, Ohio


TI01 15min1:30
MODELING SIMULTANEOUS STARK AND ZEEMAN EFFECTS.

WILTON L. VIRGO, KATHY J. CHEN AND SARAH A. HYDE, Department of Chemistry, Wellesley College, Wellesley, MA 02481.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI02 15min1:47
CHARACTERIZATION AND FORMATION PROCESSES OF C4-, C4H and C4H-.

M. L. SENENT, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 121, Madrid 28006, SPAIN; V. BRITES, M. HOCHLAF, Universitè Paris-Est, Laboratoire de Modèlisation et Simulation Multi Echèlle, MSME FRE 3160 CNRS, 5 boulevard Descartes, 77454 Marne-la-Vallèe, FRANCE.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI03 15min2:04
CHARACTERIZATION OF C3HSi-.

N. INOSTROZA, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 121, Madrid 28006, SPAIN; M. L. SENENT, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 121, Madrid 28006, SPAIN.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI04 10min2:21
AB INITIO INVESTIGATION OF NH3-O2 EXCIPLEX.

L. M. HAUPERT, G. SIMPSON AND L. V. SLIPCHENKO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI05 15min2:33
EQUILIBRIUM STRUCTURES OF MOLECULES FEATURING BONDS BETWEEN SECOND-ROW
ELEMENTS .

SVEN THORWIRTH, I. Physikalisches Institut, Universität zu Köln, Germany and Max-Planck-Institut für Radioastronomie, Bonn, Germany; MICHAEL E. HARDING, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 , USA.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI06 15min2:50
CALCULATION OF VIBRATIONAL ENERGY LEVELS: VPT2 VS. A VARIATIONAL APPROACH.

M. E. HARDING, J. VÁZQUEZ, J. F. STANTON, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 , USA.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI07 15min3:07
BOND-STRETCH ISOMERISM IN SFCl AND OTHER SULFUR HALIDES.

JEFF LEIDING, DAVID E. WOON AND THOM H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana IL, 61801.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


INTERMISSION


TI08 15min3:40
NEW METHODS FOR EXPLORING QM:MM POTENTIAL ENERGY LANDSCAPES.

HRANT P. HRATCHIAN, Gaussian, Inc., Wallingford, CT 06492, USA.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI09 15min3:57
DESCRIBING THE HYDRATED ELECTRON WITH A POLARIZABLE ELECTRON-WATER PSEUDOPOTENTIAL .

LEIF D. JACOBSON, JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210 .

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI10 15min4:14
INSIGHTS INTO THE PA NEUTRAL ATOM: FROM AN EVALUATION OF PA2+ OUTER-CORE CORRELATION ENERGY CALCULATIONS.

MICHAEL K. MROZIK, RUSSELL M. PITZER, DEPT. OF CHEMISTRY, THE OHIO STATE UNIVERSITY; BRUCE E. BURSTEN, UNIVERSITY OF TENNESSEE-KNOXVILLE.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI11 15min4:31
CONNECTIONS BETWEEN THE RAYLEIGH-SCHRÖDINGER AND VAN VLECK PERTURBATION THEORIES AND THEIR APPLICATION TO RESONANCES IN MOLECULAR VIBRATIONS.

D. A. MATTHEWS, J. VÁZQUEZ AND J. F. STANTON, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI12 15min4:48
NEW PERSPECTIVE ON PFn (n=1--5) FROM THE RECOUPLED PAIR BONDING MODEL: A QUANTUM CHEMICAL STUDY.

D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI13 15min5:05
A QUANTUM CHEMICAL STUDY OF FAMILIAR AND EXOTIC LOW-LYING SINGLET AND TRIPLET STATES OF CH2, CF2, AND CHF.

LU XU, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI14 15min5:22
APPLICATION OF THE RECOUPLED PAIR BONDING MODEL TO BOUND DOUBLET AND QUARTET STATES OF HSO, SOH, OSF AND SOF.

TYLER Y. TAKESHITA, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]


TI15 15min5:39
THE SWITCHING/GAUSSIAN METHOD FOR POLARIZABLE CONTINUUM MODELS WITH APPLICATIONS TO AQUEOUS MOLECULAR DYNAMICS AND VIBRATIONAL SPECTRA.

ADRIAN W. G. LANGE, JOHN M. HERBERT, 100 W. 18th Ave, Columbus, OH 43210.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]


TI16 15min5:56
DETERMINATION OF EXCITON LENGTH IN AQUEOUS B-DNA USING LONG-RANGE-CORRECTED TIME-DEPENDENT DENSITY FUNCTIONAL THEORY(LRC-TDDFT).

RYAN M. RICHARD, JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

Abstract:  [HTML] [GIF] [PS] [PDF] [DVI]    Archived Digital Presentation:  [PPT] [GIFS]



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