RG. THEORY

THURSDAY, JUNE 18, 1998 - 1:30PM

Room: 1009 SMITH LAB

Chair: RUSSELL M. PITZER, The Ohio State University, Columbus, OH

RG01 INVITED TALK 30min1:30

LINEAR SCALING DENSITY FUNCTIONAL METHODS FOR EXCITATION ENERGIES AND VIBRATIONAL FREQUENCIES OF LARGE MOLECULES.

GUSTAVO E. SCUSERIA, Chemistry Department, Rice University, Houston, TX 77251-1892.

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RG02			15min2:05

AB INITIO CALCULATION OF JAHN-TELLER COUPLING CONSTANTS.

TIMOTHY A. BARCKHOLTZ AND TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210.

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RG03			15min2:22

QUANTUM MONTE CARLO CALCULATION OF SELECTED PROPERTIES OF PROPARGYL RADICAL AND OTHER HYDROCARBON SYSTEMS..

JOHN A. W. HARKLESS, WILLIAM A. LESTER JR., Chemical Sciences Division, Lawrence Berkeley National Laboratory and Department of Chemistry, University of California, Berkeley, CA 94720-1460.

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RG04			15min2:39

AB INITIO /RRKM APPROACH TOWARD THE UNDERSTANDING OF ETHYLENE PHOTODISSOCIATION.

A. H. H. CHANG, A. M. MEBEL, X. -M. YANG, S. H. LIN AND Y. T. LEE, Institute of Atomic And Molecular Sciences, Academia Sinica. P. O. Box 23-166, Taipei 10764, Taiwan, R. O. C..

RG05			15min2:56

AB INITIO POTENTIAL ENERGY SURFACES FOR THE I(²P_3/2)+ O₂(a¹ Delta

_g)

I(²P_1/2)+ O₂(X³ Sigma

^-_g) ENERGY TRANSFER PROCESS.

A. L. KALEDIN, M. C. HEAVEN AND K. MOROKUMA, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry Emory University, Atlanta, GA 30322.

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RG06			15min3:13

MOLECULAR ORBITAL STUDY OF THE DISSOCIATIVE RECOMBINATION; HC₃NH⁺ + e^-\/ . IS IT POSSIBLE TO PRODUCE ALL OF ISOMERS OF CYANOACETYLENE?.

K. FUKUZAWA AND Y. OSAMURA, Department of Chemistry, Faculty of Science, Rikkyo University, 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171, Japan; H. F. SCHAEFER III, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA.

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RG07			10min3:30

LOCALLY DENSE BASIS SETS FOR ACCURATE THERMOCHEMISTRY.

GINO A. DILABIO AND JAMES S. WRIGHT, Department of Chemistry, Carleton University, 1125 Colonel By Dr., Ottawa, Ontario, Canada. K1S 5B6.

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RG08			15min3:42

ON THE LOCAL MODE APPROACH IN XY₂ PLANE MOLECULES: ANALYTICAL DESCRIPTION OF EFFECTS IN ENERGIES AND LINE/BAND STRENGTHS.

O. N. ULENIKOV, V. N. CHEREPANOV, S. N. YURCHENKO, Tomsk State University, Tomsk, Russia.

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INTERMISSION

RG09			15min4:15

CALCULATIONS OF VIBRATIONAL CIRCULAR DICHROISM SPECTRA FROM CLASSICAL TRAJECTORIES.

SERGIO ABBATE, GIOVANNA LONGHI, Dipartimento di Scienze Biomediche e Biotecnologi, Università di Brescia, via Valsabbian 19, 25123 Brescia, Italy; KYONGHAI KWON, Department of Chemistry, University of Minnesota, Minneapolis, 55455 MN.

RG10			5min4:32

CLASSICAL DYNAMICS OF LOCAL CH-STRETCHINGS OF AN ALMOST FREELY ROTATING METHYL GROUP.

SERGIO ABBATE, ENRICO MONTAGNOLI AND GIOVANNA LONGHI, Dipartimento di Scienze Biomediche e Biotecnologi, Università di Brescia, via Valsabbian 19, 25123 Brescia, Italy.

RG11			15min4:39

GEOMETRIES AND VIBRATIONAL FREQUENCIES OF CALCIUM AND STRONTIUM RADICAL SALTS.

WAI-TO CHAN AND I. P. HAMILTON, Department of Chemistry, Wilfrid Laurier University, Waterloo, N2L 3C5, Canada.

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RG12			15min4:56

LOW-LYING 0⁺ STATES OF BISMUTH HYDRIDE.

G. A. DILABIO AND P. A. CHRISTIANSEN, Department of Chemistry, Clarkson University, Potsdam, NY 13699-5810.

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RG13			15min5:13

THE ELECTRONIC STRUCTURE OF ScH⁺⁺, TiH⁺⁺, VH⁺⁺, CrH⁺⁺,AND MnH⁺⁺.

JAMES F. HARRISON, PETER S. CHRISTOPHER, Chemistry Department and Center For Fundamental Materials Research, Michigan State University, East Lansing, MI 48824; , .

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RG14			15min5:30

MOLECULAR ORBITAL STUDY OF THE HYDRATED CLUSTERS OF STRONG ACIDS WITH WATER MOLECULES.

S. RE, Y. SUZUKI AND Y. OSAMURA, Department of Chemistry, Faculty of Science, Rikkyo University , 3-34-1 Nishi-ikebukuro, Toshima-ku, Tokyo 171, Japan; H. F. SCHAEFER III, Center for Computational Quantum Chemistry, University of Georgia, Athens, GA 30602, USA.

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RG15			15min5:47

THE ELECTRONIC STRUCTURE OF CrF AND CrCl.

JAMES F. HARRISON, Chemistry Department and Center For Fundamental Materials Research, Michigan State University, East Lansing, MI 48824; JAMES H. HUTCHISON, Chemistry Department, Alma College, Alma MI 48801.

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