TC. THEORY

TUESDAY, JUNE 11, 1996 - 8:30AM

Room: 1005 SMITH LAB

Chair: ANNE McCOY, The Ohio State University, Columbus, Ohio

TC01 15min8:30

ROTATIONALLY INDUCED STABLE QUANTUM MECHANICAL STATES.

J. KONARSKI, Faculty of Chemistry, A.Mickiewicz University of Poznan´, Grunwaldzka 6, 60-780 Poznan´, Poland.

TC02		15min8:47

THE POTENTIAL ENERGY SURFACE OF H₂¹⁶O.

OLEG L. POLYANSKY, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK; PER JENSEN, FB 9-Theoretische Chemie, Bergische Universität- Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany; JONATHAN TENNYSON, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK.

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TC03		15min9:04

FITTING OF A PES FOR ROVIBRATIONAL CALCULATIONS ON NO₂.

JEREMY H. SCHRYBER, OLEG POLYANSKY, JONATHAN TENNYSON, Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT; PER JENSEN, Physikalisch-Chemisches Institut, Justus-Liebig-Universität Giessen, Heinrich-Buff-Ring 58, D-35392 Giessen, Germany.

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TC04		15min9:21

VIBRATIONAL ENERGY REDISTRIBUTION (IVR): NEW MODELS AND COMPUTATIONAL APPROACHES.

MARTIN GRUEBELE, Department of Chemistry and Beckman Institute for Avdanced Science and Technology, University of Illinois, Urbana, IL 61801.

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TC05		15min9:38

APPOXIMATE SCALING OF MATRIX ELEMENTS FOR MULTIDIMENSIONAL ANHARMONIC VIBRATIONAL POTENTIALS.

DANE MADSEN AND MARTIN GRUEBELE, School of Chemical Sciences and Beckman Institute for Advenced Science and Technology, University of Illinois, Urbana, IL 61801.

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TC06		15min9:55

A ``MULTI-MOLECULE" RITZ PROGRAM.

GIOVANNI MORUZZI, Dipartimento di Fisica dell'Università di Pisa, Piazza Torricelli 2, I-56126 Pisa, Italy.

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INTERMISSION

TC07		15min10:25

PATTERN RECOGNITION BY EXTENDED AUTO- AND CROSS-CORRELATION.

STEPHEN L. COY, MATTHEW P. JACOBSON AND ROBERT W. FIELD, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139.

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TC08		15min10:42

THE COMPUTATION OF ROTATIONAL AND VIBRATIONAL SPECTRUM OF VAN DER WAALS MOLECULES ON CRAY-T3D.

X. T. WU, P. KORAMBATH, E. F. HAYES, Dept. of Chemistry, The Ohio State University, Columbus, OH 43210; ZDENKO TOMASIC´ AND DANNY SORENSEN, Dept. of Mathematical Sciences, Rice University, Houston, TX 77251.

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TC09		15min10:59

A SEMIEMPIRICAL PES FOR Kr-HS.

PRAKASHAN P. KORAMBATH, X. T. WU, E. F. HAYES, C. C. CARTER AND TERRY A. MILLER, Dept. of Chemistry, The Ohio State University, Columbus, OH 43210.

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TC10		10min11:16

ANALYSES OF VIBRATIONS OF Ar_n AND Ar_nCO₂ CLUSTERS BY MOLECULAR DYNAMICS CALCULATION.

Y. OZAKI, Department of Chemistry, Faculty of Science, Josai University, Sakado, Saitama 350-02, Japan; M. ICHIHASHI, T. KONDOW, Department of Chemistry, School of Science, The University of Tokyo, Bunkyo-ku, Tokyo 113, Japan; AND K. KUCHITSU, Department of Chemistry, Faculty of Science, Josai University, Sakado, Saitama 350-02, Japan.

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TC11		15min11:28

AB INITIO VIBRATIONAL SPLITTINGS FOR HYDROGEN ATOM TRANSFER IN HO₂^-/O₂H^- ISOMERIZATION.

WAI-TO CHAN AND IAN P. HAMILTON, Department of Chemistry, Wilfrid Laurier University, Waterloo, Ontario.

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TC12		15min11:45

AB INITIO STRUCTURES, VIBRATIONS, AND THERMOCHEMISTRY OF IO, IO^-, AND IO⁺.

P. HASSANZADEH AND K. K. IRIKURA, Physical and Chemical Properties Division, National Institute of Standard and Technology, Gaithersburg, MD 20899.

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