TF. THEORY

TUESDAY, JUNE 12, 2001 - 1:30PM

Room: 1009 SMITH LAB

Chair: JAMES K. G. WATSON, National Research Council, Ottawa, Ontario, Canada

TF01 15min1:30

ELUCIDATION OF EXTRA-MECHANICAL EFFECTS IN REDUCTION OF INFRARED AND RAMAN SPECTRA OF SMALL MOLECULES IN GASEOUS SAMPLES.

J. F. OGILVIE, Centre for Experimental and Constructive Mathematics, Department of Mathematics, Simon Fraser University, 8888 University Drive, Burnaby, BC V5A 1S6 Canada.

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TF02			15min1:47

STATISTICAL ERROR PROPAGATION.

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

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TF03			10min2:04

ANALYTICAL EVALUATION OF THE MAXWELL-BOLTZMAN VELOCITY AVERAGE IN PRESSURE-BROADENED HALFWIDTH CALCULATIONS: APPLICATION TO OZONE .

ROBERT R. GAMACHE, Department of Environmental, Earth, and Atmospheric Sciences, University of Massachusetts Lowell, Lowell, MA 01854.

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TF04			15min2:16

ANHARMONIC VIBRATIONAL ANALYSIS OF BUCKMINSTERFULLERENE.

DANIEL A. JELSKI, Department of Chemistry, Rose-Hulman Institute of Technology, Terre Haute, IN 47803 USA; LÁSZLÓ NEMES, Research Laboratory for Materials and Environmental Chemistry, Chemical Research Center, Hungarian Academy of Sciences, Pusztaszeri ut 59-67, H-1025 Budapest, Hungary .

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TF05			15min2:33

TRAJECTORY AVERAGED NORMAL COORDINATE ANALYSIS: POLYMER PARTICLES AND CRYSTALS.

ROBERT E. TUZUN, Department of Computational Science, SUNY Brockport, Brockport, NY 14420; DONALD W. NOID AND BOBBY G. SUMPTER, Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6197; CHAO YANG, NERSC, Lawrence Berkeley National Laboratory, Berkeley, CA 94720.

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INTERMISSION

TF06			15min3:15

TORSIONAL SPLITTINGS IN SMALL-AMPLITUDE VIBRATIONAL FUNDAMENTAL STATES OF METHANOL-TYPE MOLECULES.

JON T. HOUGEN, Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441; RONALD M. LEES, Department of Physical Sciences, University of New Brunswick, Saint John, NB E2L 4L5, Canada.

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TF07			15min3:32

ON IMPLEMENTATION OF A SMALL-AMPLITUDE VIBRATIONAL FORMALISM IN MOLECULES WITH LARGE-AMPLITUDE INTERNAL ROTATION: TORSIONAL ANGLE DEFINITION AND PROJECTED VIBRATIONAL FREQUENCIES.

LI-HONG XU, RONALD M. LEES, Department of Physical Sciences, University of New Brunswick, Saint John, NB E2L 4L5, Canada; MIRZA A. MEKHTIEV, School of Forestry, University of Melbourne, Creswick, VIC 3363, Australia; JON T. HOUGEN, Optical Technology Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441.

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TF08			15min3:49

AB INITIO CALCULATION OF THE FIR TORSIONAL SPECTRUM CORRESPONDING TO THE METHYL AND ALDEHYDE TORSION IN STANDARD PROPANAL WITH THE ZPE CORRECTION.

YVES G. SMEYERS, Instituto de Estructura de la Materia, CSIC, Madrid, Spain; MARIA VILLA, Departamento de Quimica, UAM-Iztapalapa, Mexico, DF, Mexico.

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TF09			10min4:06

THE LYAPUNOV ANALYSIS OF THE HIGHLY EXCITED BEND MOTION OF ACETYLENE.

GUOZHEN WU, JIN YU, Department of Physics, Molecular and Nano Sciences Laboratory, Tsinghua University, Beijing 100084, China.

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TF10			10min4:18

SHAPE OF THE LOCAL-VIBRATION BAND OF ADSORBED HYDROGEN-BONDED MOLECULAR COMPLEXES.

V. E. KLYMENKO, I. V. KUZMENKO AND V. M. ROZENBAUM, Institute of Surface Chemistry of National Academy of Sciences of Ukraine, Generala Naumova str. 17, Kiev-164, 03164 Ukraine..

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TF11			15min4:30

ISOTOPIC EFFECT OF VIBRATIONS OF H-BONDS IN CRYSTALS. THE THREE-DIMENSIONAL MDEL.

E. SHADCHIN AND A. BARABASH, Institute of Physics, National Academy of Science of Ukraine 46. Prospect Nauki 03039 Kiev. Ukraine.

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TF12			15min4:47

PHENOMENA TAKING PLACE AT THE ATOMIC LEVEL UNDER CERTAIN PERTURBATIONS.

KHOLMURAD KHASANOV, Samarkand University, 15, University Boulevard, Samarkand, Uzbekistan, 703004 (e-mail:hanvar@samarkand.uz).

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