MH. MINI-SYMPOSIUM: THEORETICAL/COMPUTATIONAL SPECTROSCOPY

MONDAY, JUNE 18, 2007 - 1:30PM

Room: 1000 MCPHERSON LAB

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

MH01 INVITED TALK 30min1:30
DIABATIC, ADIABATIC, AND NONADIABATIC BEHAVIORS IN THE TORSION-VIBRATION SPECTRUM OF METHANOL.

D. S. PERRY, Department of Chemistry, The University of Akron, Akron, OH 44325.

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

MH02 15min2:05
THE ROTATIONAL-TORSIONAL MICROWAVE SPECTRUM OF MONO DEUTERATED ACETAMIDE.

L. H. COUDERT, LISA, UMR 7583 CNRS/Universités Paris 12 et 7, 61 Avenue du Général de Gaulle, 94010 Créteil, France; H. MØ LLENDAL, Department of Chemistry, University of Oslo, 0315 Oslo, Norway; AND J.-C. GUILLEMIN, Sciences Chimiques de Rennes, UMR 6226 CNRS/École Nationale Supérieure de Chimie de Rennes, 35700 Rennes, France.

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

MH03 15min2:22
REMEASUREMENT OF THE MICROWAVE SPECTRUM OF 2-METHYLMALONALDEHYDE AND ANALYSIS OF THE HYDROGEN-TRANSFER AND INTERNAL-ROTATION MOTIONS.

VADIM V. ILYUSHIN, EUGENE A. ALEKSEEV, Institute of Radio Astronomy of NASU, Chervonopraporna 4, 61002 Kharkov, Ukraine; YUNG-CHING CHOU, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 107, Taiwan; now: Department of Nature Science, Taipei Municipal University of Education, Taipei, Taiwan; YEN-CHU HSU, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 107, Taiwan; JON T. HOUGEN, FRANK J. LOVAS, Optical Technology Division, NIST, Gaithersburg, MD 20899-8441, USA; LAURA B. PICRAUX, Chemical Sciences and Technology Laboratory, NIST, Gaithersburg, MD 20899; now: Rohm and Haas Co., Spring House, PA 19477.

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

MH04 15min2:39
HOW METHYL TOPS TALK TO EACH OTHER.

MELANIE SCHNELL, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany; JENS-UWE GRABOW, Institut für Physikalische Chemie und Elektrochemie, Gottfried-Wilhelm-Leibniz-Universität Hannover, Callinstrasse 3-3a, D-30167 Hannover, Germany.

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

MH05 15min2:56
MODELING THE TORSION-STRETCH COUPLING IN THE OH SPECTRUM OF cis-cis HOONO USING A THREE DIMENSIONAL POTENTIAL SURFACE.

MATTHEW K. SPRAGUE, Arthur Amos Noyes Laboratory for Chemical Physics, California Institute of Technology, Pasadena, CA 91125; ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210; ANDREW K. MOLLNER AND MITCHIO OKUMURA, Arthur Amos Noyes Laboratory for Chemical Physics, California Institute of Technology, Pasadena, CA 91125.

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

MH06 15min3:13
ROVIBRONIC BANDS OF THE A-X ELECTRONIC TRANSITION OF CH3O2 AND CD3O2 DETECTED WITH CAVITY RINGDOWN ABSORPTION IN THE NIR..

PATRICK RUPPER, ERIN N. SHARP AND TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, 120 W. 18th Avenue, Columbus OH 43210.

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

MH07 15min3:30
THEORETICAL INVESTIGATION OF LARGE AMPLITUDE TORSIONAL MOTION IN THE METHYL PEROXY RADICAL.

GABRIEL M. P. JUST, ANNE B. MCCOY AND TERRY A. MILLER, Department of Chemistry, The Ohio State University, 120 W. 18th Avenue, Columbus, Ohio, 43202.

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

INTERMISSION

MH08 15min4:00
INTERMOLECULAR POTENTIAL OF He-HCN AND He-DCN..

KENSUKE HARADA AND KEIICHI TANAKA, Department of Chemistry, Faculty of Science, Kyushu University, Hakozaki, Higashiku, Fukuoka, 812-8581 JAPAN; SHINKO NANBU, Computing and Cominucations Center, Kyushu University, Hakozaki, Higashiku, Fukuoka, 812-8581 JAPAN.

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

MH09 15min4:17
OVERTONE SPECTRUM AND VIBRATIONAL PREDISSOCIATION IN (HF)2 FROM CLASSICAL TRAJECTORY CALCULATIONS ON A 6-DIMENSIONAL ELECTRONIC POTENTIAL ENERGY SURFACE.

CARINE MANCA, MARTIN QUACK, MARTIN WILLEKE, Physical chemistry, ETH Zurich, 8093 Zurich, Switzerland.

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

MH10 15min4:34
LINESHAPE ANALYSIS OF DYNAMIC ROTATIONAL SPECTRA IN THE PRESENCE OF INTERNAL ANGULAR MOMENTUM.

BROOKS H. PATE, GORDON G. BROWN AND JUSTIN L. NEILL, Department of Chemistry, University of Virginia, McCormick Rd., P.O. Box 400319, Charlottesville, VA 22904.

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

MH11 15min4:51
VIBRATIONAL ANHARMONIC CALCULATIONS IN ELECTRONIC STRUCTURE PACKAGES FOR APPLICATIONS IN INTRAMOLECULAR DYNAMICS.

STEVEN T. SHIPMAN, GORDON G. BROWN AND BROOKS H. PATE, Department of Chemistry, University of Virginia, McCormick Rd., P.O. Box 400319, Charlottesville, VA 22904.

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

MH12 15min5:08
ENERGY SPLITTING PATTERNS AND STATISTICAL WEIGHTS FOR THE BENZENE DIMER.

P. R. BUNKER, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada; UNDINE ERLEKAM, GERARD MEIJER, MELANIE SCHNELL AND GERT VON HELDEN, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany.

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

MH13 15min5:25
WHAT MICROWAVE SPECTROSCOPY TELLS US ABOUT THE BENZENE DIMER.

UNDINE ERLEKAM, GERARD MEIJER, MELANIE SCHNELL AND GERT VON HELDEN, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany; JENS U. GRABOW, Institut für Physikalische Chemie & Elektrochemie, Gottfried-Wilhelm-Leibniz-Universität, D-30167 Hannover, Germany; P. R. BUNKER, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada.

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

MH14 15min5:42
QUANTUM TRANSLATION-ROTATION DYNAMICS OF HYDROGEN MOLECULES CONFINED IN THE CAGES OF CLATHRATE HYDRATES.

ZLATKO BACIC, FRANCESCO SEBASTIANELLI, MINZHONG XU, YAEL S. ELMATAD AND JULES W. MOSKOWITZ, Department of Chemistry, New York University, New York, NY 10003.

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

|Table| Days| Authors| Help| Home| FTP Site|