RJ. THEORY

THURSDAY, JUNE 24, 2010 - 1:30pm

Room: 2015 McPHERSON LAB


Chair: JOHN HERBERT, The Ohio State University, Columbus, Ohio


RJ01 INVITED TALK 30min1:30
CALCULATING RO-VIBRATIONAL SPECTRA OF VAN DER WAALS MOLECULES.

XIAOGANG WANG AND TUCKER CARRINGTON JR., Chemistry Department, Queen's University, Kingston, Canada.

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


RJ02 15min2:05
PREDICTION OF VIBRATIONAL ENERGY LEVELS USING A MIXED APPROACH OF NUMERICAL AND ANALYTICAL INTEGRATION.

J. VÁZQUEZ, M. E. HARDING, J. F. STANTON, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712 ; J. GAUSS, Institut für Physikalische, Univeristät Mainz, Jakob Welder Weg 11, D-55128 Mainz, Germany.

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


RJ03 15min2:22
COMPUTATION OF INFRARED SPECTROSCOPIC FEATURES USING SYMMETRY.

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

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


RJ04 15min2:39
NINE DIMENSIONAL THEORETICAL STUDIES ON METHOXY FREE RADICAL.

JAYASHREE NAGESH AND E. L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, WI 53706.

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


RJ05 15min2:56
VIBRATIONAL DYNAMICS AROUND THE CONICAL INTERSECTION OF METHOXY.

J. NAGESH AND E. L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, WI 53706.

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


RJ06 15min3:13
CALCULATING ANHARMONIC VIBRATIONAL STATES WITHOUT A PRE-EXISTING
POTENTIAL ENERGY SURFACE.

ANDREW S. PETIT AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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


RJ07 15min3:30
DIMETHYL ETHER THREE DIMENTIONAL SPECTRA .

MARIA VILLA, Departamento de Quimica. Universidad Autonoma Metropolitana, Av. San Rafael Atlixco 186, Col Vicentina, Iztapala, Mexico D.F. 09340, MEXICO; MA. LUISA SENENT, Departamento de Astrofisica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 113B, Madrid 28006, SPAIN.

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


RJ08 15min3:47
THEORETICAL STUDIES ON THE ELECTRONIC SPECTRA OF AlCl.

SUNIL K. MISHRA, SUSHIL SRIVASTAV AND VIPIN B. SINGH, Department of Physics, Udai Pratap Autonomous College, Varanasi-221002, India.

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


INTERMISSION


RJ09 15min4:20
REACTION PATH HAMILTONIAN CALCULATION OF TUNNELING SPLITTING IN PROTONATED METHANOL AND METHYLAMINE..

A. R SHARMA, J. M BOWMAN, Cherry L. Emerson Center for Scientific Computation,Department of Chemistry, Emory University, Atlanta GA 30322, USA; S. C CARTER, Department of Chemistry, University of Reading, RG6 2AD, England.

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


RJ10 10min4:37
ELECTRONIC STRUCTURE AND SINGLET-TRIPLET ENERGY SPLITTINGS IN ETHYNYL CYCLOBUTADIENES.

STEPHANIE J. THOMPSON, FRANK LEE EMMERT III AND LYUDMILA V. SLIPCHENKO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

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


RJ11 15min4:49
ELECTRONIC STRUCTURE OF THE FLEXIBLE BICHROMOPHORE DIPHENYLMETHANE.

FRANK LEE EMMERT III AND LYUDMILA V. SLIPCHENKO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

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


RJ12 15min5:06
VIBRATION-ROTATION-TUNNELING STATES OF THE BENZENE DIMER: AN AB INITIO STUDY.

AD VAN DER AVOIRD, P. R. BUNKER, MELANIE SCHNELL, GERT VON HELDEN AND GERARD MEIJER, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany; RAFA\L PODESZWA AND KRZYSZTOF SZALEWICZ, Department of Physics and Astronomy, University of Delaware, Newark, DE 19716; CLAUDE LEFORESTIER, Institut Charles Gerhardt Montpellier, Université Montpellier 2, 34095 Montpellier, Cedex 05, France; AND ROB VAN HARREVELT, Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, 6525 AJ Nijmegen, The Netherlands.

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


RJ13 15min5:23
TENSORIAL FORMALISM FOR ROVIBRONIC SPECTROSCOPY OF C3v MOLECULES SPECTROSCOPY OF XY3Z (C3v) MOLECULES WITH AN EVEN OR ODD NUMBER OF ELECTRONS: A TENSORIAL FORMALISM ADAPTED TO THE SU(2)øtimes CI\supset Cinfinity vS\supset C3vS GROUP CHAIN.

A. EL HILALI, LISA, CNRS/Universités Paris Est et Paris Diderot, 61 Avenue du Général de Gaulle, 94010 Créteil, France; V. BOUDON, Laboratoire interdisciplinaire Carnot de Bourgogne, UMR 5209 CNRS--Université de Bourgogne, 9, Avenue Alain Savary, BP 47870, F-21078 Dijon Cedex, France.

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


RJ14 15min5:40
GROUP PARAMETRIZED TUNNELING AND LOCAL SYMMETRY CONDITIONS.

WILLIAM HARTER, JUSTIN MITCHELL, Department of Physics, University of Arkansas, Fayetteville, AR 72701.

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


RJ15 15min5:57
SYMMETRY-BASED TUNNELINGS IN HIGH-RESOLUTION ROVIBRATIONAL SPECTRA OF OCTAHEDRAL MOLECULES.

JUSTIN MITCHELL, WILLIAM HARTER, Department of Physics, University of Arkansas, Fayetteville, AR 72701.

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



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