WG. THEORY

WEDNESDAY, JUNE 12, 1996 - 1:30PM

Room: 1005 SMITH LAB

Chair: PHILIP BUNKER, National Research Council of Canada, Ottawa, Canada

WG01 15min1:30
EXTRAPOLATION OF CARBON DIOXIDE LINE POSITIONS FOR HITEMP.

ROBERT L. HAWKINS AND LAURENCE S. ROTHMAN, Simulation Branch, Geophysics Directorate, U.S. Air Force Phillips Laboratory, PL/GPOS, Hanscom AFB, MA 01731-3010.

WG02 15min1:47
AN AB INITIO CALCULATION OF BH2- ROVIBRONIC ENERGIES: A VERY SMALL SINGLET-TRIPLET SPLITTING.

J.-P. GU, G. HIRSCH, R. J. BUENKER AND PER JENSEN, FB 9 - Theoretische Chemie, Bergische Universität - Gesamthochschule Wuppertal, D-42097 Wuppertal, Germany; P. R. BUNKER, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.

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WG03 15min2:04
EXPERIMENTAL AND THEORETICAL STUDIES OF Mn2(CO)10.

HOLLY B. LAVENDER, TERRY GUSTAFSON, BRUCE BURSTEN AND MARCELLO VITALE, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210.

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WG04 15min2:21
VIBRATIONAL PROPERTIES OF X3+ AND X5+ (X=F, Cl, Br, I) CLUSTERS IN MADELUNG POTENTIALS.

JUN LI, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210; W. H. E. SCHWARZ, Theoretical Chemistry Laboratory, Department of Chemistry, University of Siegen, D-57068 Siegen, Germany.

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WG05 15min2:38
TUNNELING SPLITTINGS IN HYDROGEN-BONDED MOLECULES AND HYDROGEN TUNNELING IN CONDENSED PHASES.

V. K. BABAMOV, CAS, 2540 Olentangy River Road, Columbus, Ohio 43202, e-mail: vbabamov@cas.org.

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WG06 10min2:55
ANALYTICAL APPROXIMATION FOR ADIABATIC AND NONADIABATIC ELECTRONIC MATRIX ELEMENTS OF HOMONUCLEAR DIATOMIC RYDBERG STATES. APPLICATION TO SINGLET P-COMPLEX OF HYDROGEN MOLECULE.

A. V. STOLYAROV AND V. I. PUPYSHEV, Department of Chemistry, Moscow State University, Moscow 119899; M. S. CHILD, Theoretical Chemistry Department, Oxford University, Oxford OX1 3UB, UK.

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INTERMISSION

WG07 15min3:20
AN EMPIRICAL MODEL FOR THE INFRARED COLLISION INDUCED ABSORPTION BAND OF N2 NEAR 4.3 µm.

J. -M. HARTMANN, LPMA, Université de Paris Sud (b\at. 350), 91405 Orsay Cedex, France; W. J. LAFFERTY, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA; A. M. SOLODOV, Institute of Atmospheric Optics, Academy of Sciences, Akademicheskii Av. 1. Tomsk 634055, Russia; A. WEBER, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA; W. B. OLSON, 348 N. Summit Ave., Gaithersburg, MD 20877, USA.

WG08 15min3:37
VIBRATIONAL DEPENDENCE OF HYDROGEN-BROADENED HALFWIDTHS OF WATER VAPOR TRANSITIONS.

R. GAMACHE, Department of Environmental, Earth, and Atmospheric Sciences and Center for Atmospheric Research, University of Massachusetts, Lowell, MA 01854; R. LYNCH, Wentworth Institute of Technology, 550 Huntington Ave., Boston, MA 02135.

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WG09 15min3:54
HALFWIDTHS AND LINE SHIFTS OF H2O TRANSITIONS BROADENED BY CO2.

R. GAMACHE, Department of Environmental, Earth, and Atmospheric Sciences and Center for Atmospheric Research, University of Massachusetts, Lowell, MA 01854; R. LYNCH, Wentworth Institute of Technology, 550 Huntington Ave., Boston, MA 02135.

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WG10 15min4:11
ANALYSIS OF THE LINE POSITIONS AND LINE INTENSITIES IN THE nu2 BAND OF THE WATER MOLECULE.

L. H. COUDERT, Laboratoire de Physique Moléculaire et Applications, C.N.R.S., Université Pierre et Marie Curie, Case Courrier 76, Tour 13, 4, Place Jussieu, F-75252 Paris Cedex 05, France.

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WG11 10min4:28
MODELING OF THE FUNDAMENTAL RAMAN AND INFRARED CH STRETCHING SPECTRA OF CHD2 PICOLINES.

C. LAPOUGE, D. CAVAGNAT, Laboratoire de Spectroscopie Moléculaire et Cristalline, URA 124, 351 crs de la Libération, 33405 Talence, FRANCE.

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WG12 15min4:40
ON THE POSSIBILITY OF ESTIMATION HARMONIC FREQUENCIES OF MOLECULES (INTRAMOLECULAR FORCE FIELD PARAMETERS) ON THE BASE OF INFORMATION ABOUT ITS PURE ROTATIONAL SPECTRUM.

O. N. ULENIKOV, S. N. YURTCHENKO AND R. N. TOLCHENOV, Physics Department, Tomsk State University, 634050, Tomsk,Russia.

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WG13 15min4:57
CALCULATION OF THE SPECIFIC HEAT FROM THE RAMAN FREQUENCY DATA FOR NH4Br.

H. YURTSEVEN, Department of Physics, Istanbul Technical University, Maslak, Istanbul, Turkey.

WG14 15min5:14
PRECISE STUDY OF CHD3 SPECTRUM IN THE REGION OF 1900-2800 CM-1.

O. N. ULENIKOV AND G. A. ONOPENKO, Physics Department, Tomsk State University, 634050, Tomsk,Russia; S. ALANKO, M. KOIVUSAARI AND R. ANTTILA, Department of Physics, University of Oulu, Linnanmaa, Oulu, Finland .

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WG15 Post-deadline Abstract 15min5:31
AB INITIO STUDY OF A QUASI VAN DER WAALS MOLECULE: N2O4..

Y. ELYOUSSOUFI, J. LIEVIN AND M. HERMAN, Laboratoire de Chimie Physique Moléculaire, Université Libre de Bruxelles, CPI 160/09, B-1050 Bruxelles, BELGIUM.

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WG16 Post-deadline Abstract 10min5:48
LINE-MIXING EFFECTS IN Sigma-Pi Q-BRANCHES OF CO2. TEMPERATURE, PRESSURE, AND PERTURBER DEPENDENCIES.

R. RODRIGUES, Laboratoire de Physique Moléculaire et Applications, Unité propre du CNRS (UPR 136) associé aux Universités Paris-Sud et P.\&M. Curie, Université Paris-Sud (b\at. 350), 91405 Orsay Cedex, France; B. KHALIL, R. LE DOUCEN, Département de Physique Atomique et Moléculaire, U.R.A. CNRS 1203, Université de Rennes 1, Campus Beaulieu, 35042 Rennes Cedex, France; J. M. HARTMANN, Laboratoire de Physique Moléculaire et Applications, Unité propre du CNRS (UPR 136) associé aux Universités Paris-Sud et P.\&M. Curie, Université Paris-Sud (b\at. 350), 91405 Orsay Cedex, France; AND L. BONAMY, Laboratoire de Physique Moléculaire, U.R.A. CNRS 772, Université de Franche-Compté, La Bouloie 25030 Besancon Cedex, France.

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