RD. THEORY

THURSDAY, JUNE 13, 1996 - 8:30AM

Room: 1008 EVANS LAB

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

RD01 INVITED TALK 30min8:30

AB INITIO STUDY OF PHOTODISSOCIATION OF SEVERAL SMALL MOLECULES.

K. MOROKUMA AND Q. CUI, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA, 30322.

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RD02		15min9:05

EXCITATION OF COUPLED ELECTRONIC STATES.

S. T. GIBSON AND B. R. LEWIS, Research School of Physical Sciences and Engineering, The Australian National University, Canberra ACT 0200, Australia (email: Stephen.Gibson@anu.edu.au); P. C. COSBY, Molecular Physics Laboratory, SRI International, Menlo Park CA 94025.

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RD03		15min9:22

AB INITIO CALCULATION OF BiN SPECTRUM: CAN ⁵ Sigma

⁺ - ¹

TRANSITIONS BE OBSERVED?.

ALEKSEY B. ALEKSEYEV, H.-P. LIEBERMANN, G. HIRSCH AND R. J. BUENKER, Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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RD04		10min9:39

THE ELECTRONIC STRUCTURE OF LiAl AND ITS POSITIVE ION.

DANIEL B. LAWSON AND JAMES F. HARRISON, Department of Chemistry, Michigan State University, East Lansing, MI 48824-1322.

RD05		10min9:51

AB-INITIO STUDY OF SEVERAL LOW-LYING STATES OF YN.

JESSE EDWARDS AND JAMES F. HARRISON, Department of Chemistry, Michigan State University, East Lansing, MI 48824-1322.

RD06		10min10:03

GROUND-STATE SPLITTING OF Am²⁺ IN CaF₂.

SCOTT R. BROZELL AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH 43210.

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INTERMISSION

RD07		15min10:30

JAHN-TELLER EFFECT IN VCl₄.

KE ZHAO AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

RD08		15min10:47

AB INITIO CALCULATION OF U(BH₄)₄.

ZHIYONG ZHANG AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH43210.

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RD09		15min11:04

VARIATIONAL QUANTUM MONTE CARLO CALCULATIONS INCLUDING SPIN-ORBIT COUPLING.

HEINZ-JÜRGEN FLAD, MICHAEL DOLG AND ALOK SHUKLA, Max-Planck-Institut für Physik komplexer Systeme (Aussenstelle Stuttgart), D-70569 Stuttgart, Germany.

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RD10		15min11:21

MOLECULAR MULTICENTER INTEGRALS OF SPHERICAL GAUSSIAN FUNCTIONS BY GENERALIZED GRADIENT OPERATOR METHOD.

L. -Y. CHOW CHIU, Department of Chemistry, Howard University, Washington DC 20059; M. MOHARERRZADEH, Natural Sciences and Mathematics Department, Bowie State University, Bowie, MD 20715.

RD11		15min11:38

THE VIBRATIONAL FREQUENCIES OF HALOSILYLENES HSiX (X=F, Cl, Br).

KALVIN J. GREGORY AND ROGER S. GREV, Department of Chemistry, The University of Kentucky, Lexington KY 40506.

RD12		15min11:55

AB INITIO STUDIES OF THE Ar·NO⁺ CATIONIC COMPLEX USING HIGH LEVEL CALCULATIONS.

A. M. BUSH, T. G. WRIGHT, Chemistry Department, The University, Highfield, Southampton, S017 1BJ United Kingdom; V. SPIRKO, J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, 18223 Prague 8, Dolejskova 3, Czech Republic.