TC. THEORY

TUESDAY, JUNE 17, 1997 - 8:30AM

Room: 1005 SMITH LAB

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

TC01 INVITED TALK 30min8:30

COMPUTATIONAL MODELLING IN THE 21ST CENTURY.

EDWARD F. HAYES, Department of Chemistry, The Ohio State University, Columbus, OH-43210.

TC02			15min9:05

CALCULATION OF EQUILIBRIUM PROPERTIES OF WEAKLY BOUND COMPLEXES.

K. A. PETERSON, Department of Chemistry, Washington State University, Richland, WA 99352; D. E. WOON, T. VAN MOURIK AND T. H. DUNNING JR., Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352.

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TC03			15min9:22

CALCULATION OF EQUILIBRIUM PROPERTIES OF HYDROGEN HALIDE DIMERS.

K. A. PETERSON, Department of Chemistry, Washington State University, Richland, WA 99352; T. H. DUNNING JR., Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352.

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TC04			15min9:39

AN ACCURATE POTENTIAL ENERGY SURFACE FOR H₂O.

DAVID W. SCHWENKE, HARRY PARTRIDGE, Mail Stop 230-3, NASA Ames Research Center, Moffett Field, CA 94035-1000.

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TC05			15min9:56

THE ANALYSIS OF THE ROVIBRATIONAL SPECTRUM OF THE HO₂ COMPLEX.

XUDONG T. WU AND EDWARD F. HAYES, Dept. of Chemistry, The Ohio State University, Columbus, OH 43210.

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INTERMISSION

TC06			10min10:30

EMPIRICAL POTENTIAL ENERGY SURFACES FOR THE A ² Sigma

⁺ STATES OF ArSH AND KrSH.

PRAKASHAN P. KORAMBATH, XUDONG T. WU AND EDWARD F. HAYES, Department of Chemistry, The Ohio State University, Columbus, OH-43210.

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TC07			15min10:42

THEORETICAL INVESTIGATIONS OF THE LIFETIME OF SH (A² Sigma

⁺) in Ar··· SH and Kr··· SH.

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

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TC08			15min10:59

HOW DOES THE STRUCTURE OF METHANOL CHANGE WHEN THE METHYL GROUP ROTATES?.

LI-HONG XU, Department of Physical Sciences, University of New Brunswick, Saint John, N.B., Canada E2L 4L5; J. T. HOUGEN, Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899.

TC09	Original Paper Withdrawn		15min11:16

``SUPERCOMBINATION DIFFERENCIES'' AS THE METHOD OF DETERMINATION OF A₁--A₂ SPLITTINGS IN THE GROUND VIBRATIONAL STATES OF SYMMETRIC TOP MOLECULES: CHD₃ MOLECULE.

O. N. ULENIKOV, G. A. ONOPENKO, N. E. TYABAEVA, Tomsk State University, Tomsk, Russia; S. ALANKO, M. KOIVUSAARI AND R. ANTTILA, University of Oulu, Finland.

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TC10			15min11:33

APPLICATION OF QUANTUM DIFFUSION MONTE CARLO METHODS TO THE STUDY OF EXCITED VIBRATIONAL STATES IN MOLECULAR CLUSTERS..

P. SANDLER, V. BUCH, Department of Physical Chemistry and the Fritz Haber Research Center, The Hebrew University, Jerusalem 91904, Israel .

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TC11			10min11:50

A SIMPLE METHOD TO REFINE AB INITIO FORCE FIELDS WITH APPLICATIONS TO CO₂ AND H₂CO.

KRISTY L. MARDIS AND EDWIN L. SIBERT, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin - Madison, Madison, WI 53706.

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TC12			10min12:02

MODEL INTERMOLECULAR POTENTIALS FOR HCN-HF.

A. I. MCINTOSH, A. M. GALLEGOS, J. W. BEVAN AND R. R. LUCCHESE, Texas A\&M University, Chemistry Department, College Station, Texas 77843.

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