WH. MINI-SYMPOSIUM: THEORETICAL/COMPUTATIONAL SPECTROSCOPY

WEDNESDAY, JUNE 20, 2007 - 1:30PM

Room: 1000 MCPHERSON LAB

Chair: ANNA I. KRYLOV, University of Southern California, Los Angeles, California

WH01 INVITED TALK 30min1:30

WEAKLY BOUND QUANTUM CLUSTERS AT ULTRA LOW TEMPERATURES: RIGID OR LIQUID?.

PPIERRE-NICHOLAS ROY, JAVIER CUERVO, Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada, T6G 2G2; MASSIMO BONINSEGNI, Department of Physics, University of Alberta, Edmonton, Alberta, Canada, T6G 2J1.

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

WH02			15min2:05

ROTATIONAL ENERGY TRANSFER IN o-/p-H₂+HD AT LOW TEMPERATURES.

RENAT A. SULTANOV, DENNIS GUSTER, Business Computing Research Laboratory, St. Cloud State University, 31 Centennial Hall, 720 Fourth Avenue South, St. Cloud, MN 56301-4498.

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

WH03			15min2:22

REACTION OF GROUND STATE CARBON ATOM C(3P) WITH DIACETYLENE (HCCCCH) AT ULTRA-LOW TEMPERATURE.

A. H. H. CHANG, C. Y. HUANG, B. J. SUN, H. H. KUO, K. T. CHEN, H. L. SUN, C. H. HUANG, M. F. TSAI, C. H. KAO, Y. S. WANG, L. G. GAO, Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien 974, Taiwan; R. I. KAISER, Department of Chemistry, University of Hawaii at Manoa, Honolulu, HI 96822, U. S. A..

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

WH04			15min2:39

AN ANALYTIC THREE-DIMENSIONAL POTENTIAL ENERGY SURFACE FOR CO₂-He, AND ITS PREDICTED INFRARED SPECTRUM .

HUI LI AND ROBERT J. LE ROY, Guelph-Waterloo Centre for Graduate Work in Chemistry and Biochemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.

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

WH05			15min2:56

A COMBINED THEORETICAL AND EXPERIMENTAL STUDY OF THE HX+CN rightarrow

X+HCN (X = F, Cl, Br) REACTION; THE CN-HX ENTRANCE CHANNEL COMPLEX.

JEREMY M. MERRITT AND MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322.

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

WH06			10min3:13

THE X

Ã SEP SPECTRA OF JET-COOLED THIOPHOSGENE.

PRAVEEN D. CHOWDARY, BRENT STRICKLER, SANDRA LEE AND MARTIN GRUEBELE, Department of Chemistry, University of Illinois, Urbana, IL 61801.

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

INTERMISSION

WH07			15min3:40

COMPUTATIONAL MOLECULAR SPECTROSCOPY OF FeCN IN THE ⁶ Delta

ELECTRONIC GROUND STATE.

TSUNEO HIRANO, REI OKUDA AND UMPEI NAGASHIMA, Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; MICHIKO AMANO, YUKARI MITSUI, SACHIKO S. ITONO, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan; PER JENSEN, Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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

WH08			15min3:57

COMPUTATIONAL MOLECULAR SPECTROSCOPY: THE EQUILIBRIUM BOND LENGTH OF X ³ Phi

CoH.

TSUNEO HIRANO AND UMPEI NAGASHIMA, Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; MUTSUMI TOMONARI, Fundamental and environmental Research Laboratories, NEC Corporation, Miyuki-gaoka 34, Tsukuba 305-8501, Japan; KIYOSHI TANAKA, Division of Chemistry, Graduate School of Science, Hokkaido University, Kita 10, Nishi 8, Kita-ku, Sapporo, 060-0810 Japan; PER JENSEN, Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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

WH09			15min4:14

A DEPERTURBATION METHOD TO AID IN THE INTERPRETATION OF ISOTOPIC SPECTRA.

G. GARCIA AND C. M. L. RITTBY, Department of Physics and Astronomy, Texas Christian University, Fort Worth, TX 76129.

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

WH10			15min4:31

ETHANE C-H STRETCHING VIBRATIONAL SPECTRA COUPLING.

MARIA VILLA, Departamento de Quimica. Universidad Autonoma Metropolitana, Av. San Rafael Atlixco 186, Col Vicentina, Iztapala, Mexico D.F. 09340, MEXICO; MA. LUISA SENENT, Departamento de Astrofisica Molecular e Infrarroja, Instituto de Estructura de la Materia, C.S.I.C., Serrano 113B, Madrid 28006, SPAIN; AND DAVID R. HIDALGO, Departamento de Quimica. Universidad Autonoma Metropolitana, Av. San Rafael Atlixco 186, Col Vicentina, Iztapala, Mexico D.F. 09340.

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

WH11			15min4:48

THE WEAK HYDROGEN BOND IN THE FLUOROBENZENE-AMMONIA VAN DER WAALS COMPLEX: INSIGHTS INTO THE EFFECTS OF ELECTRON WITHDRAWING SUBSTITUENTS ON PI VS IN-PLANE BONDING.

MARTIN C. R. COCKETT, NICOLA M. TONGE, EWAN C. MACMAHON AND IGOR PUGLIESI, Department of Chemistry, University of York, Heslington, York YO10 5DD, UK..

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

WH12			15min5:05

INFRARED SPECTRA OF CHLORIDE-FLUOROBENZENE COMPLEXES: ELECTROSTATICS VS. H BONDING.

HOLGER SCHNEIDER, KRISTEN M. VOGELHUBER, J. MATHIAS WEBER, JILA and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309.

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