WG. THEORY

WEDNESDAY, JUNE 22, 2005 - 3:30PM

Room: 1009 SMITH LAB

Chair: JOEL TELLINGHUISEN, Vanderbilt University, Nashville, Tennessee

WG01 15min3:30

TOO SHORT CN BOND LENGTHS EXPERIMENTALLY FOUND IN COBALT CYANIDE: AN AB INITIO MOLECULAR ORBITAL STUDY.

REI OKUDA, TSUNEO HIRANO 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] Archived Digital Presentation: [PPT] [GIFS]

WG02			15min3:47

IS TROPOLONE PLANAR? THE ROLE OF SYMMETRY ON PROTON-TRANSFER DYNAMICS.

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]

WG03			15min4:04

THE ASYMPTOTIC REGIONS OF THE POTENTIAL ENERGY SURFACES RELEVANT FOR THE O(³P) + O₂(X³ Sigma

^-_g) ^\rightharpoonup_\leftharpoondown O₃, O(³P) + SO(X³ Sigma

^-) ^\rightharpoonup_\leftharpoondown SO₂ REACTIONS.

ISABELLE NAVIZET AND PAVEL ROSMUS, Laboratoire de Chimie Théorique, Université de Marne la Vallée, F 77454 - Champs sur Marne, France.

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

WG04			15min4:21

ADSORPTION AND OXIDATION OF CO OVER Pt/Au CORE/SHELL STRUCTURED NANOPARTICLES: A FIRST PRINCIPLES STUDY.

LEI CHENG, CHUNRONG SONG AND QINGFENG GE, Department of Chemistry and Biochemistry, Southern Illinois University, Carbondale, IL 62901.

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

WG05			15min4:38

COMPUTATIONAL STUDIES OF THE Cl(²P) + HCl rightarrow

ClH + Cl(²P) HYDROGEN EXCHANGE REACTION.

GÉ W. M. VISSERS 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]

WG06			15min4:55

HOMOLEPTIC NINE-COORDINATE An(III) AND Ln(III) COMPLEXES: UNRAVELING F-ELEMENT BONDING.

J. L. SONNENBERG, B. E. BURSTEN, Department of Chemistry, Ohio State University, Columbus, OH 43229; J. H. MATONIC, Chemistry Division, C-SIC, Los Alamos National Laboratory, Los Alamos, NM 87545; AND M. P. NEU, Actinide Environmental and Coordination Chemistry, Los Alamos National Laboratory, Los Alamos, NM 87545.

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

WG07			5min5:12

A NEW METHOD OF SELECTIVE LASER DISSOCIATION OF DIATOMIC MOLECULES.

S. POPESCU, Laboratory of Physics, MIRO S.A.Bistrita, BN, 420063, Romania.

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