RJ. THEORY

THURSDAY, JUNE 23, 2005 - 1:30PM

Room: 2015 McPHERSON LAB

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

RJ01 15min1:30

SILVER TRIMER: AN INTERESTING COINAGE-METAL SYSTEM WITH JAHN-TELLER ACTIVITY.

ILIAS SIOUTIS, 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]

RJ02			15min1:47

SPIN ORBIT CONFIGURATION INTERACTION CALCULATION OF THE ELECTRONIC STRUCTURE OF CUO.

TIANXIAO YANG, RAJNI TYAGI AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, 100 W.18th Avenue, Columbus, OH, 43210.

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

RJ03			15min2:04

SPECTROSCOPIC CONSTANTS OF Co-CONTAINING RADICALS PREDICTED BY HIGHLY ACCURATE AB INITIO QUANTUM CHEMICAL CALCULATIONS .

TSUNEO HIRANO, REI OKUDA AND UMPEI NAGASHIMA, Grid Technology Research Center, Institute of Advanced Industrial Science and Technology, 6-9-3 Ueno, Taito-ku, Tokyo 110-0015, Japan.

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

RJ04			15min2:21

THE STRUCTURE EFFECT OF AU AND PT CLUSTERS ON THE VIBRATIONAL SPECTRA OF ADSORBED METHANE MOLECULES.

LI XIAO, LICHANG WANG, Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901; , .

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

RJ05			15min2:38

AB INITIO CHARACTERISATION OF THE STABLE CONFORMERS OF C₄ SUGARS: ERYTHROSE, ERYTHRULOSE AND THREOSE.

J. R. AVILES-MORENO, D. PETITPREZ AND T. R. HUET, Laboratoire PhLAM, UMR 8523 CNRS-Universite de Lille 1, F-59655 Villeneuve d'Ascq Cedex, France.

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

INTERMISSION

RJ06	INVITED TALK		30min3:15

THE MULTIMODE APPROACH TO CHALLENGING PROBLEMS IN VIBRATION SPECTROSCOPY.

JOEL M. BOWMAN, STUART CARTER AND XINCHUAN HUANG, Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, GA 30322; NICHOLAS HANDY, Dept. of Chemistry, University of Cambridge, Cambridge, UK .

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

RJ07			15min3:50

STRUCTURE AND SPECTROSCOPY OF THE CARBON MONOXIDE DIMER: A THEORETICAL APPROACH.

GÉ W. M. VISSERS, PAUL E. S. WORMER AND AD VAN DER AVOIRD, Institute of Theoretical Chemistry, NSRIM, University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands; ANDREAS HESSELMANN AND GEORG JANSEN, Theoretische Organische Chemie, Institut für Organische Chemie, Universität Duisburg-Essen, Universitätsstr. 5, D-45117 Essen, Germany.

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

RJ08			15min4:07

INTRAMOLECULAR DYNAMICS IN X₄ RHOMBIC CLUSTERS.

ROBERTO LINGUERRI, ISABELLE NAVIZET AND PAVEL ROSMUS, Laboratoire de Chimie Théorique, Université de Marne la Vallée, F 77454 - Champs sur Marne, France; STUART CARTER, Department of Chemistry, University of Reading, Reading RG6 2AD, U.K.; JOHN P. MAIER, Department of Chemistry, University of Basel, Klingelbergstr. 80 CH-4056 Basel, Switzerland.

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

RJ09			15min4:24

SPECTROSCOPIC IMPLICATIONS OF THE ``STRUCTURE" OF HELIUM DIHALOGEN COMPLEXES.

SARA E. RAY AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210; JOHN M. HERBERT, Department of Chemistry, University of California, Berkeley, CA 94720.

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

RJ10			15min4:41

THE GROUND STATE FOUR DIMENSIONAL MORPHED POTENTIALS OF HBr AND HI DIMERS .

BLAKE A. MCELMURRY, ZHONGCHENG WANG, ROBERT R. LUCCHESE AND JOHN W. BEVAN, Chemistry Department, Texas A&M University, College Station, TX 77843-3255; SERGEY P. BELOV, Institute of Applied Physics of Russia Academy of Sciences, Uljanova Str. 46, Nizhny Novgorod 603950, Russia.

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

RJ11			15min4:58

THEORETICAL STUDIES OF THE VIBRATIONAL SPECTROSCOPY AND A/E TUNNELING SPLITTINGS OF METHANOL AND ITS DEUTERATED ANALOGUES.

E. L. SIBERT III AND J. CASTILLO-CHARA, 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]

RJ12			15min5:15

LASER SPECTROSCOPY, AB INITIO CALCULATIONS AND VIBRATIONAL ASSIGNMENTS OF SOME DERIVATIVES OF 2-OXAZOLIN-5-ONES.

V. B. SINGH, Department of Physics, Udai Pratap Autonomous College, Varanasi 221002; A. K. RAI, S. B. RAI, Department of Physics, Banaras Hindu University, Varanasi-221005; K. N. SINGH, Department of Chemistry, Banaras Hindu University, Varanasi-221005.

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