TI. THEORY

TUESDAY, JUNE 16, 1998 - 1:30PM

Room: 160 MATH ANNEX

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

TI01 15min1:30

HUND'S COUPLING CASES FOR RYDBERG STATES WITH AN OPEN-SHELL CORE.

JAMES K. G. WATSON, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.

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TI02			15min1:47

MOLECULAR SYMMETRY AND SPECTROSCOPY: THE SECOND EDITION.

P. R. BUNKER, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A OR6.; PER JENSEN, FB 9 - Theoretische Chemie, Bergische Universität - Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany..

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TI03			15min2:04

A TRIMETHYLAMINE STUDY BY NON-RIGID GROUP THEORY.

Y. G. SMEYERS AND M. L. SENENT, Instituto de Estructura de la Materia, C.S.I.C., Madrid, Spain; M. VILLA, Depto. de Quimica, C.B.I., U.A.M.-I., Mexico D.F., Mexico.

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TI04			15min2:21

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

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

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TI05			15min2:38

STRUCTURE AND DYNAMICS OF THE Ar - CH₄ VAN DER WAALS COMPLEX.

DIMITRIS SCOUTERIS, BRIAN J. HOWARD, Physical and Theoretical Chemistry Laboratory, South Parks Road, Oxford OX1 3QZ, United Kingdom; ROGER E. MILLER, Department of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599.

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TI06			15min2:55

DIRECT FITTING OF SPECTROSCOPIC DATA TO MODEL POTENTIALS: PROBLEMS, PROMISE, AND ILLUSTRATIVE APPLICATIONS.

JENNING Y. SETO AND ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work in Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

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INTERMISSION

TI07			15min3:30

CALCULATING H₂O STATES UP TO DISSOCIATION STATES USING PDVR3D.

HAMSE Y. MUSSA AND JONATHAN TENNYSON, Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT, UK.

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TI08			15min3:47

INTERACTING HIGH-LYING ROTATIONAL LEVELS OF WATER.

R. LANQUETIN, C. CAMY-PEYRET, Laboratoire de Physique Moléculaire et Applications, Unité propre du C.N.R.S., Université Pierre et Marie Curie, Tour 13, Boîte 76, 4 Place Jussieu, 75252 Paris Cedex 05, France; AND L. H. COUDERT, Laboratoire de Photophysique Moléculaire, C.N.R.S., Bât. 210, Université Paris-Sud, 91405 Orsay Cedex, France.

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TI09			15min4:04

THE FIVE FIRST VIBRATIONAL STATES OF THE WATER MOLECULE: ROTATIONAL ENERGY AND LINE INTENSITY ANALYSES.

L. H. COUDERT, Laboratoire de Photophysique Moléculaire, C.N.R.S., Bât. 210, Université Paris-Sud, 91405 Orsay Cedex, France; R. LANQUETIN AND C. CAMY-PEYRET, Laboratoire de Physique Moléculaire et Applications, Unité propre du C.N.R.S., Université Pierre et Marie Curie, Tour 13, Boîte 76, 4 Place Jussieu, 75252 Paris Cedex 05, France.

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TI10			15min4:21

RO-VIBRATIONAL EIGENSTATES OF H₂CN VAN DER WAALS COMPLEX.

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

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TI11			15min4:38

EMPIRICAL POTENTIAL ENERGY SURFACE FOR THE ² Sigma

STATE OF NeSH AND NeSD.

HEE-SEUNG LEE, PRAKASHAN P. KORAMBATH, XUDONG T. WU, EDWARD F. HAYES, CHRISTOPHER C. CARTER AND TERRY A. MILLER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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TI12			15min4:55

THEORETICAL INVESTIGATION OF ROVIBRATIONAL SPECTRA OF (HF)₂ AND ITS ISOTOPIC SUBSTITUTES --- CENTRIFUGAL DISTORTION, TUNNELING SPLITTING.

XUDONG T. WU, EDWARD F. HAYES, ANNE B. MCCOY, Department of Chemistry, The Ohio State University.

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TI13			15min5:12

ROTOR-VIBRATOR COUPLING EFFECTS IN METHYL CH STRETCHING OVERTONE SPECTRA OF GASEOUS TOLUENE.

D. CAVAGNAT, L. LESPADE AND C. LAPOUGE, LPCM, Université Bordeaux I, F-33405 Talence Cedex.

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TI14			15min5:29

TWO DIMENSIONAL TREATMENT OF THE METHYL, ALDEHYDIC TORSIONS, AND ALDEHYDIC HYDROGEN WAGGING IN GAS PHASE PROPANAL.

Y. G. SMEYERS, Instituto de Estructura de la Materia, C.S.I.C., Madrid, Spain; V. H. UC AND A. VIVIER-BUNGE, Depto. de Quimica, C.B.I., U.A.M.-I., Mexico D.F., Mexico.

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TI15			15min5:46

HIGH VIBRATIONAL STATE ENERGY REDISTRIBUTION IN PARTIALLY DEUTERATED CYCLOPENTENES.

L. LESPADE, S. RODIN-BERCION AND D. CAVAGNAT, LPCM, Université Bordeaux I, F-33405 Talence Cedex.

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TI16			10min6:03

MODELLING OF OPTICAL SPECTRA OF MATRIX-ISOLATED SOLVER-HOLMIUM SPECIES.

A. V. NEMUKHIN, Department of Chemistry, Moscow State University, Moscow, 119899 Russia; W. E. KLOTZBUECHER, Max-Plank Institut fuer Strahlenchemie, D-45470 Muelheim/Ruhr, Germany.