RG. THEORY

THURSDAY, JUNE 22, 2006 - 1:30pm

Room: 170 MATH ANNEX, 209 W. 18TH AVE.

Chair: ANNE B. McCOY, The Ohio State University, Columbus, OH

RG01 INVITED TALK 30min1:30

THEORETICAL STUDIES OF HIGHLY EXCITED VIBRATIONAL STATES USING VAN VLECK PERTURBATION THEORY.

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

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

RG02			10min2:05

AB INITIO CALCULATIONS OF EXCITED VIBRATIONAL STATES FROM QUARTIC POTENTIAL ENERGY SURFACES.

JOHN L. DAVISSON AND WILLIAM F. POLIK, Department of Chemistry, Hope College, Holland, MI 49423.

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

RG03			15min2:17

AB INITIO INVESTIGATION OF THE ELECTRONIC GROUND STATE OF THE NH-N₂ COMPLEX.

WAFAA M. FAWZY, Department of Chemistry, East Tennessee State University, Johnson City, TN 37504; MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322.

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

RG04			15min2:34

ACCURATE AB INITIO POTENTIAL ENERGY SURFACE AND PREDICTED SPECTROSCOPIC PROPERTIES OF BeH₂, BeD₂ and BeHD .

HUI LI AND ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work in Chemistry and Biochemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

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

RG05	Original abstract withdrawn - Post-deadline Abstract		15min2:51

CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS OF BORON-NITROGEN HYDRIDES .

JUN LI, S. M. KATHMANN, G. K. SCHENTER, J. C. LINEHAN, S. T. AUTREY AND M. GUTOWSKI, W.R. Wiley Environmental Molecular Sciences Laboratory and Fundamental Science Directorate, Pacific Northwest National Laboratory, Richland, WA 99352.

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

RG06			15min3:08

COMBINED ANALYSIS OF THE A²E''-X²E' GAS-PHASE EXCITATION AND EMISSION SPECTRA OF Ag₃.

ILIAS SIOUTIS, VADIM STAKHURSKY, RUSSELL M. PITZER AND TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RG07			15min3:25

MULTI-REFERENCE CONFIGURATION INTERACTION CALCULATIONS OF THE LOW-LYING ELECTRONIC STATES OF IRON AND VANADIUM MONOHYDRIDE, FeH and VH.

ZHONG WANG, TREVOR J. SEARS, JAMES T. MUCKERMAN, Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973-5000.

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

INTERMISSION

RG08			15min4:00

AB INITIO THEORETICAL STUDY OF CARBON CHAINS.

HELENA MASSÓ AND M. LUISA SENENT, Departamento de Astrofísica Molecular e Infrarroja, Instituto de Estructura de la Materia, CSIC, Serrano 121 Madrid 28006, Spain..

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

RG09			15min4:17

PROTON TUNNELING IN FORMIC ACID DIMER.

GEORGE L. BARNES AND EDWIN L. SIBERT III, University of Wisconsin-Madison, Madison, Wisconsin 53706.

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

RG10			15min4:34

AN EXPLORATION OF ELECTRONIC STRUCTURE AND NUCLEAR DYNAMICS IN TROPOLONE.

L. A. BURNS, D. MURDOCK AND P. H. VACCARO, Department of Chemistry, Yale University, P.O. Box 208107, New Haven, CT 06520-8107.

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

RG11			15min4:51

A MOLECULAR DYNAMICS STUDY OF LYS-TRP-LYS: STRUCTURE AND DYNAMICS IN SOLUTION FOLLOWING PHOTOEXCITATION.

ALI A. HASSANALI, TANPING LI, DONGPING ZHONG, SHERWIN J. SINGER, Biophysics Program, Department of Physics and Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RG12			15min5:08

SPIN-SPIN COUPLING CONSTANTS ACROSS N-H⁺-N HYDROGEN BONDS.

J. E. DEL BENE, Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555; J. ELGUERO, Instituto de Química Médica,CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.

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

RG13			15min5:25

AB INITIO AND DFT STUDIES ON THE SPECTROSCOPY AND PHOTOPHYSICS OF ANTHRANILIC AND SALICYLIC ACIDS.

V. B. SINGH, Department of Physics, Udai Pratap Autonomous College, Varanasi-221002,India .

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