MG. THEORY

MONDAY, JUNE 14, 1999 - 1:30PM

Room: 1009 SMITH LAB

Chair: ROBERT J. LE ROY, University of Waterloo, Waterloo, Ontario, Canada

MG01 15min1:30

AB INITIO POTENTIAL ENERGY SURFACE AND EIGENVALUES OF A² Delta STATE OF ArCH.

ALEXEY L. KALEDIN, ANATOLY V. KOMISSAROV AND MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322 .

[HTML] [GIF] [PS] [PDF] [DVI]

MG02			15min1:47

BOUND RO-VIBRATIONAL STATES OF H₂...CN(X² Sigma

⁺) VAN DER WAALS COMPLEX.

ALEXEY L. KALEDIN, MICHAEL C. HEAVEN, JOEL M. BOWMAN, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322.

[HTML] [GIF] [PS] [PDF] [DVI]

MG03			15min2:04

COMPARISONS OF THE STRUCTURE AND SPECTROSCOPY OF THE M cdot

XH(A²

⁺) (M=Ne, Ar, Kr; X = O,S) COMPLEXES..

CHRISTOPHER C. CARTER, TERRY A. MILLER, HEE-SEUNG LEE AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH, 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

MG04			15min2:21

ADIABATIC DIFFUSION MONTE CARLO STUDIES FOR THE Ne₂SH/D (² Sigma

⁺,v=0) VAN DER WAALS COMPLEXES.

HEE-SEUNG LEE, JOHN M. HERBERT AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

MG05			15min2:38

TRANSITION STATE SPECTROSCOPY AND DYNAMICS OF Ar_n( ClHCl), (n = 0 - 5).

HOLLY B. LAVENDER AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

MG06			15min2:55

THE ELECTRONIC STATES AND VIBRATIONAL FUNDAMENTALS OF THE NITRIC OXIDE DIMER, (NO)₂, AND DIMER CATION, (NO)₂⁺.

ALLAN L. L. EAST, Department of Chemistry, The University of Akron, Akron, Ohio 44325-3601.

[HTML] [GIF] [PS] [PDF] [DVI]

MG07			15min3:12

USING PATH INTEGRAL MONTE CARLO SIMULATIONS TO STUDY DELOCALIZATION OF DOPANT MOLECULES IN CLUSTERS OF HELIUM-4.

DAVID T. MOORE, ROGER E. MILLER, Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599; K. BIRGITTA WHALEY, Department of Chemistry, University of California, Berkeley, CA 94270; YONGKYUNG KWON, Department of Physics, Konkuk University, Seoul 143-701 Korea.

[HTML] [GIF] [PS] [PDF] [DVI]

INTERMISSION

MG08			15min3:45

ATOMIC IONS IN DIATOMIC MOLECULES: FROM CaO to ZnO: INSIGHT OR DISASTER?.

ROBERT W. FIELD AND JASON O. CLEVENGER, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139; CAROLINE CHICK JARROLD, VICKI D. MORAVEC, STEPHAN A. KLOPCIC AND BAPPADITYA CHATTERJEE, Department of Chemistry, University of Illinois at Chicago, Chicago, IL 60607; JAMES F. HARRISON, Department of Chemistry, Michigan State University, East Lansing, MI 48824.

[HTML] [GIF] [PS] [PDF] [DVI]

MG09			15min4:02

MOLECULAR DYNAMICS AND A SIMPLIFIED MASTER EQUATION FOR SPECTRAL LINE SHAPES.

A. D. MAY, Department of Physics, University of Toronto, 60 St. George Street, Toronto, Ontario, M5S 1A7.

[HTML] [GIF] [PS] [PDF] [DVI]

MG10			15min4:19

TIME EVOLUTION OF PENDULAR STATES OF ASYMMETRIC-TOP MOLECULES.

JUAN ORTIGOSO AND RAFAEL ESCRIBANO, Instituto de Estructura de la Materia, CSIC, Serrano 121-123, 28006 Madrid, Spain.

[HTML] [GIF] [PS] [PDF] [DVI]

MG11			15min4:36

ORIGIN OF METHYL TORSIONAL BARRIERS.

VOJISLAVA POPHRISTIC AND LIONEL GOODMAN, Department of Chemistry, Rutgers University, New Brunswick, NJ 08903.

[HTML] [GIF] [PS] [PDF] [DVI]

MG12			15min4:53

THE

C=C DITHIOLENE VIBRATION AS A REPORTER OF THE Mo-PTERIN OXIDOREDUCTASE CENTER: THE RESONANCE RAMAN SPECTRA AND ELECTRONIC STRUCTURE CALCULATIONS.

PREDRAG-PETER ILICH, C. F. HEMANN, T. P. CONRADS AND R. HILLE, Department of Medical Biochemistry, Teh Ohio State University, Columbus, Ohio 43210, USA.

MG13			15min5:10

AB INITIO REACTION PATHWAYS FOR beta

- HYDROGEN ELIMINATION FROM SMALL RADICALS.

L. MENDOZA, E. MIKESELL, L. NGUYEN AND P. E. FLEMING, Department of Chemistry, California State University at Sacramento, Sacramento, CA 95819.

[HTML] [GIF] [PS] [PDF] [DVI]