RH. MINI-SYMPOSIUM: THEORETICAL/COMPUTATIONAL SPECTROSCOPY

THURSDAY, JUNE 21, 2007 - 1:30PM

Room: 1000 MCPHERSON LAB

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

RH01 INVITED TALK 30min1:30

PROBING EXCITED STATES BY PHOTOELECTRON IMAGING: DYSON ORBITALS WITHIN EQUATION OF MOTION COUPLED-CLUSTER FORMALISM.

ANNA I. KRYLOV, Department of Chemistry, University of Southern California Los Angeles, CA 90089-0482.

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

RH02			15min2:05

ACCURATE AB INITIO QUARTIC FORCE FIELDS FOR HO₂⁺.

XINCHUAN HUANG AND TIMOTHY J. LEE, MS 245-6, NASA Ames Research Center, Moffett Field, California 94035..

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

RH03			15min2:22

QUANTUM DYNAMICS STUDIES OF THE VIBRATIONAL STATES OF HO₃(X²A'').

HUA-GEN YU, Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973-5000; BASTIAAN J. BRAAMS, Department of Mathematics and Computer Science, Emory University, Atlanta, Georgia 30322.

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

RH04			15min2:39

GETTING TO THE CORE OF WATER.

DAVID W. SCHWENKE, MS T27B-1, Moffett Field, CA 94035-1000.

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

RH05			15min2:56

THEORETICAL MODELING OF ANHARMONICITIES.

LUCAS KOZIOL, ANNA I. KRYLOV, Department of Chemistry, University of Southern California, Los Angeles, CA 90089.

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

RH06			15min3:13

VIBRATIONAL SPECTRA AND AB-INITIO CALCULATIONS FOR THE STUDY OF INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION IN THE CH-CHROMOPHORE IN \mathrmCHD₂I.

VERONIKA HORKÁ, MARTIN QUACK, MARTIN WILLEKE, Laboratorium für Physikalische Chemie, ETH Zürich, CH-8093, Zürich, Switzerland.

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

RH07			10min3:30

THEORETICAL STUDIES OF THE FUNDAMENTAL AND OVERTONE SPECTRUM OF OXALIC ACID.

DA MATTHEWS, JF STANTON, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712.

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

INTERMISSION

RH08			15min4:00

AB INITIO PREDICTION OF THE STRUCTURE AND ROTATIONAL CONSTANTS OF GROUND STATE METHYLAMINE, CH₃NH₂.

D. E. WOON, Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana IL 61801.

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

RH09			15min4:17

AB INITIO ELECTRONIC AND ROVIBRATIONAL STRUCTURE OF FULMINIC ACID.

MIRJANA MLADENOVIC´AND MARIUS LEWERENZ, Laboratoire de Chimie Théorique, Université de Marne la Vallée, 5, boulevard Descartes, Champs sur Marne, 77454 Marne la Vallée Cedex 2, France.

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

RH10			15min4:34

SIMULATING THE ELECTRONIC SPECTRA OF AROMATIC CHROMOPHORES IN AQUEOUS SOLUTION.

ADRIAN LANGE, DAN POOLE, JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RH11			10min4:51

LANCZOS WAVEPACKET PROPAGATION IN A CLASSiCALLY MOVING BASIS SET.

JASON COOPER, TUCKER CARRINGTON JR., Département de chimie, Université de Montréal, Montréal, QC H3C 3J7, Canada.

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

RH12			15min5:03

PHOTOELECTRON SPECTRA FROM WAVE PACKET DYNAMICS.

VADIM MOZHAYSKIY AND ANNA KRYLOV, Department of Chemistry, University of Southern California, Los Angeles, CA 90007.

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

RH13			15min5:20

TIME DOMAIN NONADIABATIC DYNAMICS OF NO₂.

M. SANREY AND M. JOYEUX, Laboratoire de Spectrométrie Physique (CNRS UMR5588), Université Joseph Fourier Grenoble 1, BP87, 38402 St Martin d'Hères, Grenoble, France.

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