RF. THEORY

THURSDAY, JUNE 20, 2002 - 1:30PM

Room: 1153 SMITH LAB

Chair: RUSSELL PITZER, The Ohio State University, Columbus, Ohio

RF01 INVITED TALK 30min1:30

NUCLEAR DYNAMICS IN DEGENERATE STATES OF ALKALI TRIMERS - HIGH RESOLUTION SPECTROSCOPY AND ACCURATE QUANTUM CALCULATIONS.

W. MEYER, Dept. of Chemistry, University of Kaiserslautern, Germany; H. V. BUSCH, M. KEILS AND W. DEMTROEDER, Dept. of Physics, University of Kaiserslautern, Germany.

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RF02			15min2:05

POTENTIAL ENERGY SURFACES AND VIBRATIONAL EIGENSTATE CALCULATIONS FOR THE c ¹

, a ¹

, A ³

AND X ³

^- STATES OF NH-Ne.

GALINA KERENSKAYA AND MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322; UDO SCHNUPF, Department of Chemistry, Troy State University, Troy, Al 36082.

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RF03			10min2:22

QUANTUM CHEMISTRY PREDICTIONS OF MOLECULAR PROPERTIES OF THE ALKOXY RADICALS.

GYÖRGY TARCZAY, SANDHYA GOPALAKRISHNAN, CHRISTOPHER C. CARTER, TERRY A. MILLER, Laser Spectroscopy Facility, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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RF04			15min2:34

AB INITIO PREDICTIONS OF ISOTOPIC SHIFTS IN WATER.

DAVID W. SCHWENKE, NASA Ames Research Center, MS T27B-1, Moffett Field, CA 94035-1000.

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RF05			15min2:51

IMPORTANCE OF RELATIVISTIC CORRECTIONS TO THE SPECTRUM OF WATER AND HYDROGEN SULPHIDE.

P. BARLETTA, J. TENNYSON, O. L. POLYANSKY, Department of Physics and Astronomy,University College London, Gower St., London WC1E 6BT, UK; AND A. G. CSÁSZÁR, Department of Theoretical Chemistry, Eötvös University, H-1518 Budapest 112, PO Box 32, Hungary.

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RF06			15min3:08

AB INITIO CALCULATION OF UO2.

QIANG CHANG AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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INTERMISSION

RF07			15min3:40

INTERACTION ENERGY OF IODIDE ION WITH DECABORANE.

ILIAS SIOUTIS, RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, 100 W.18th Avenue, Columbus, OH, 43210.

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RF08			15min3:57

FLUORESCENT PROPERTIES OF NEUTRAL AND PROTONATED DI-PYRIDYL-THIAZOLOTHIAZOLES.

A. TODD YEATES, K. LOESCHER, D. S. DUDIS, M. G. WALTER, Air Force Research Laboratory, Bldg. 654, 2941 P St., Ste. 1, Wright-Patterson AFB, OH, 45433-7750.

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RF09			15min4:14

CIS-DEFECTS IN TRANS-POLYENES.

DOUGLAS S. DUDIS, A. T. YEATES, J. J. RYAN, Air Force Research Laboratory, Bldg. 654, 2941 P St., Ste. 1, Wright-Patterson AFB, OH, 45433-7750.

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RF10			15min4:31

ELECTRONIC STRUCTURE OF GROUND AND SOME LOW-LYING EXCITED STATES OF CoCO: AN AB INITIO MOLECULAR ORBITAL STUDY.

TOSHIHIDE HIKIDA, KEIICHI TANAKA AND TAKEHIKO TANAKA, Department of Chemistry, Faculty of Science, Kyushu University, Fukuoka 812-8581, Japan; SACHIKO S. ITONO AND TSUNEO HIRANO, Department of Chemistry, Faculty of Science, Ochanomizu University, Tokyo 112-8610, Japan; UMPEI NAGASHIMA, Tsukuba Advanced Computing Center, National Institute of Advanced Industrial Science and Technology, Ibaraki 305-8562, Japan.

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RF11			15min4:48

MR-SDCI + Q AB INITIO MOLECULAR ORBITAL CALCULATIONS OF FeCO: IMPORTANCE OF WELL-CONTRIVED SA-MCSCF WAVE FUNCTIONS AND 8-10 sigma

ELECTRON CORRELATIONS.

AMANO MICHIKO, SACHIKO S. ITONO AND TSUNEO HIRANO, Department of Chemistry, Faculty of Science, Ochanomizu University, Tokyo 112-8610, Japan; UMPEI NAGASHIMA, Tsukuba Advanced Computing Center, National Institute of Advanced Industrial Science and Technology, Ibaraki 305-8562, Japan; MASAHIRO SEKIYA AND KIYOSHI TANAKA, Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810, Japan.

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