TJ. THEORY

TUESDAY, JUNE 21, 2011 - 1:30pm

Room: 2015 McPHERSON LAB

Chair: JUANA VAZQUEZ, University of Texas at Austin, Austin, Texas

TJ01 15min1:30

A SEMICLASSICAL DIRECT POTENTIAL FITTING SCHEME FOR DIATOMICS.

J. TELLINGHUISEN, Department of Chemistry, Vanderbilt University, Nashville, TN 37235.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ02			15min1:47

UNEXPECTED PROPERTIES OF THE MORSE OSCILLATOR.

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

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

TJ03			15min2:04

IMPROVED DIABATIC MODEL FOR VIBRONIC COUPLING IN THE GROUND ELECTRONIC STATE OF NO₃.

J. F. STANTON, Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ04			15min2:21

EFFECT OF JAHN-TELLER AND SPIN-ORBIT COUPLING ON X²E INFRARED SPECTRUM OF CH₃O.

JAYASHREE NAGESH AND EDWIN L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, WI 53706.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

TJ05			15min2:38

VIBRATIONAL DYNAMICS AROUND THE CONICAL INTERSECTION RESULTING FROM THE

X LASER INDUCED FLUORESCENCE OF THE METHOXY (CH₃O) RADICAL.

JAYASHREE NAGESH AND EDWIN L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, WI 53706.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ06			15min2:55

BREAKING THE SYMMETRY IN JAHN-TELLER ACTIVE MOLECULES BY ASYMMETRIC ISOTOPIC SUBSTITUTION: SPLITTING THE ZERO-POINT VIBRONIC LEVEL..

DMITRY G. MELNIK, JINJUN LIU, TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, 120 W. 18th Avenue, Columbus, Ohio 43210; ROBERT F. CURL, Department of Chemistry and Rice Quantum Institute, Rice University, Houston, Texas 77005.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ07			15min3:12

AN ALGEBRAIC METHOD FOR EXPLORING QUANTUM MONODROMY AND QUANTUM PHASE TRANSITIONS IN NON-RIGID MOLECULES.

D. LARESE, Department of Chemistry, Yale University, New Haven CT 06520-8107, USA; F. IACHELLO, Center for Theoretical Physics, Yale University, New Haven CT 06520-8120, USA.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

TJ08			15min3:29

VIBRATIONALLY AVERAGED LONG-RANGE MOLECULE-MOLECULE DISPERSION COEFFICIENTS FROM COUPLED-CLUSTER CALCULATIONS.

MATTHEW SCHMIDT AND MARCEL NOOIJEN, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

INTERMISSION

TJ09			15min4:00

EXOMOL: MOLECULAR LINE LISTS FOR EXOPLANET AND OTHER ATMOSPHERES.

J. TENNYSON, R. J. BARBER, A. AZZAM, M. DOWN AND C. HILL, Department of Physics and Astronomy, University College London, London, WC1E 6BT, UK; S. N. YURCHENKO, Technische Universität Dresden, Physikalische Chemie, D--01062 Dresden, Germany.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ10			15min4:17

USING DIFFUSION MONTE CARLO TO PROBE THE ROTATIONALLY EXCITED STATES OF H₃⁺ AND ITS ISOTOPOLOGUES.

BETHANY A. WELLEN, ANDREW S. PETIT AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ11			10min4:34

COMPUTATIONAL HIGH-FREQUENCY OVERTONE SPECTRA OF THE WATER AMMONIA COMPLEX.

ELINA SÄLLI AND LAURI HALONEN, Laboratory of Physical Chemistry, University of Helsinki, Finland (email to elina.salli@helsinki.fi).

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

TJ12			10min4:46

A COMPUTATIONAL STUDY OF THE VIBRATIONAL O--H STRETCHING AND H--O--H BENDING SPECTRUM OF THE WATER TRIMER.

TEEMU SALMI, LAURI HALONEN, Laboratory of Physical Chemistry, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 University of Helsinki, Finland.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

TJ13			15min4:58

COLLISION INDUCED VELOCITY CHANGES FROM MOLECULAR DYNAMIC SIMULATIONS. APPLICATION TO THE SPECTRAL SHAPE OF THE Q(1) RAMAN LINES OF H₂/H₂ .

H. TRAN AND J. M. HARTMANN, Laboratoire Interuniversitaire des Systemes Atmospheriques, Universite paris Est Creteil et Universite paris Diderot, 94010 Creteil Cedex, France.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ14			15min5:15

EFFECTIVE POTENTIAL APPROACH TO THE SIMULATION OF LARGE PARA-HYDROGEN
CLUSTERS AND DROPLETS.

JING YANG AND PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ15			15min5:32

SIMULATION STUDIES OF THE VIBRATIONAL DYNAMICS OF para -HYDROGEN CLUSTERS.

NABIL F. FARUK, JING YANG, ROBERT J. LE ROY, PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

TJ16			15min5:49

MIXED CLUSTERS OF H₂ AND H₂O: INSIGHTS FROM THEORY AND SIMULATIONS.

TAO ZENG, HUI LI, ROBERT J. LE ROY, PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]