RJ. THEORY

THURSDAY, JUNE 25, 2009 - 1:30PM

Room: 2015 McPHERSON LAB

Chair: RUSSELL PITZER, The Ohio State University, Columbus, Ohio

RJ01 INVITED TALK 30min1:30

THE CALCULATION OF ROTATIONAL ENERGY LEVELS USING TUNNELING HAMILTONIANS.

JON T. HOUGEN, Optical Technology Division, NIST, Gaithersburg, MD 20899-8441.

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

RJ02			15min2:05

LINE SHIFTS IN ROTATIONAL SPECTRA OF POLYATOMIC CHIRAL MOLECULES CAUSED BY THE PARITY VIOLATING ELECTROWEAK INTERACTION.

J. STOHNER, ZHAW Zürich University for Applied Sciences, ICBC, Reidbach T, CH 8820 Wädenswil, Switzerland, sthj@zhaw.ch.; M. QUACK, ETH Zürich, Physical Chemistry, CH 8093 Zürich, Switzerland.

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

RJ03			15min2:22

USING DIFFUSION MONTE CARLO TO PROBE ROTATIONAL EXCITED STATES.

ANDREW S. PETIT 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]

RJ04			15min2:39

PROBING ROTATIONALLY EXCITED STATES OF CH_\mathrm5^\mathrm+ WITH DIFFUSION MONTE CARLO.

CHARLOTTE E. HINKLE, ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RJ05			15min2:56

ENERGY-LEVEL-CLUSTER RELATED NUCLEAR-SPIN EFFECTS AND SUPER-HYPERFINE SPECTRAL PATTERNS: HOW MOLECULES DO SELF-NMR .

WILLIAM HARTER, JUSTIN MITCHELL, University of Arkansas, Department of Physics, Fayetteville, AR 72701.

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

RJ06			15min3:13

ROVIBRATIONAL PHASE-SPACE SURFACES FOR ANALYSIS OF

₃/2

₄ POLYAD BAND OF CF₄.

JUSTIN MITCHELL, WILLIAM HARTER, University of Arkansas, Department of Physics, Fayetteville, AR 72701; VINCENT BOUDON, Institut Carnot de Bourgogne, UMR 5209 CNRS--Université de Bourgogne, 9 Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France.

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

INTERMISSION

RJ07			15min3:45

THE LOW-LYING STATES OF SF_n SPECIES (n=1--6): INSIGHTS INTO HYPERVALENCY FROM THE RECOUPLED PAIR BONDING MODEL.

D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

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

RJ08			15min4:02

UNDERSTANDING THE MOLECULAR PROPERTIES OF ClF_n (n=1-7) SPECIES: AN APPLICATION OF THE RECOUPLED PAIR BONDING MODEL FOR HYPERVALENT BONDS.

L. CHEN, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

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

RJ09			15min4:19

CALCULATION OF GAS-PHASE ELECTRONIC SPECTRA OF TRANSITION-METAL COMPLEXES.

JAMES T. MUCKERMAN, Chemistry Department, Brookhaven National Laboratory, Upton, NY 11973-5000.

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

RJ10			15min4:36

BALANCED DESCRIPTION OF GROUND-STATE PROPERTIES, VALENCE EXCITATIONS, AND CHARGE-TRANSFER EXCITATIONS WITH LONG-RANGE CORRECTED DENSITY FUNCTIONALS.

MARY A. ROHRDANZ, JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RJ11			15min4:53

AB INITIO POTENTIAL ENERGY SURFACE FOR THE Xe+OH INTERACTION.

VIPIN B. SINGH, Department of Physics, U P Autonomous College, Varanasi-221002, India; MICHAEL C. HEAVEN, Emersion Center for Scientific Computation, Emory University, Atlanta GA, USA.

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

RJ12			10min5:10

ELECTRONIC STRUCTURE OF PA^n+; n=1-4 IONS: LOOKING FOR CLARITY IN ACTINIDE ELECTRONIC STRUCTURE.

MICHAEL MROZIK, RUSSELL M. PITZER, DEPT. OF CHEMISTRY, THE OHIO STATE UNIVERSITY; BRUCE E. BURSTEN, UNIVERSITY OF TENNESSEE-KNOXVILLE.

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

RJ13			10min5:22

ELECTRONIC STRUCTURE OF N₂ DIMER CATION.

K. KHISTYAEV, A. I. KRYLOV AND A. LANDAU, Department of Chemistry, University of Southern California, Los Angeles, CA 90089.

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