MJ. THEORY

MONDAY, JUNE 20, 2005 - 1:30PM

Room: 2015 McPHERSON LAB

Chair: LICHANG WANG, Southern Illinois University, Carbondale, Illinois

MJ01 15min1:30
DIFFERENT FORMS OF EFFECTIVE HAMILTONIANS.

JAMES K. G. WATSON, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.

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

MJ02 15min1:47
ANALYSIS OF CONGESTED SPECTRA BY TOTAL SPECTRUM FITTING: A STATISTICAL STUDY.

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

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

MJ03 15min2:04
EXACT DIATOMIC POTENTIALS FROM DIRECT FITTING: A NEW APPROACH.

J. TELLINGHUISEN, Department of Chemistry, Vanderbilt University, Nashville, TN 37235; M. H. MENDENHALL, Department of Physics and Free Electron Center, Vanderbilt University, Nashville, TN 37235.

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

MJ04 15min2:21
A COMMENT ON HÖNL-LONDON FACTORS.

ANNIE HANSSON, Stockholm University, AlbaNova University Center, Department of Physics, SE-10691 Stockholm, Sweden; JAMES K. G. WATSON, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6.

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

MJ05 15min2:38
A NEW BOOK BY US ENTITLED ``FUNDAMENTALS OF MOLECULAR SYMMETRY".

P. R. BUNKER, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario K1A 0R6, Canada; PER JENSEN, FB C - Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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

MJ06 15min2:55
XTDS: A JAVA-BASED INTERFACE TO ANALYZE AND SIMULATE SPECTRA OF VARIOUS MOLECULES USING TENSORIAL FORMALISM.

CH. WENGER, V. BOUDON, Laboratoire de Physique de l'Université de Bourgogne, CNRS UMR 5027, 9 Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France.

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

MJ07 15min3:12
THEORETICAL EVIDENCE FOR THE FORMATION OF ROTATIONAL ENERGY LEVEL CLUSTERS IN THE VIBRATIONAL GROUND STATE OF PH3.

SERGEI N. YURCHENKO, WALTER THIEL, Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D--45470 Mülheim an der Ruhr, Germany; SERGUEI PATCHKOVSKII, Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6; PER JENSEN, FB C -- Theoretische Chemie, Bergische Universität, D--42097 Wuppertal, Germany.

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

INTERMISSION

MJ08 15min3:45
ROTATIONAL ENERGY SURFACES OF DEFORMABLE ROTORS: EASY WAYS TO VISUALIZE AND APPROXIMATE QUANTUM FRAME DYANMICS AND SPECTRA.

WILLIAM G. HARTER, HORACE CROGMAN, Department of Physics, University of Arkansas, Fayetteville, AR 72701.

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

MJ09 15min4:02
ROTATONAL SPECTRA OF MOLECULES IN SMALL HELIUM CLUSTERS:
PROBING SUPERFLUIDITY IN FINITE SYSTEMS.

FRANCESCO PAESANI AND K. BIRGITTA WHALEY, Department of Chemistry and Pitzer Center for Theoretical Chemistry, University of California, Berkeley, CA 94704.

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

MJ10 15min4:19
FAST ALGORITHMS FOR AB INITIO\/ MOLECULAR DYNAMICS.

JOHN M. HERBERT AND MARTIN HEAD-GORDON, Department of Chemistry, University of California, Berkeley, CA 94720.

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

MJ11 15min4:36
THEORETICAL STUDIES OF THE PHOTOELECTRON SPECTROSCOPY OF Arn cdot(IHI)- (n=0-20).

JOSÉ G. LÓPEZ AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

MJ12 15min4:53
STARK EFFECT IN X2Y4 MOLECULES : APPLICATION TO ETHYLENE.

M. ROTGER, W. RABALLAND, V. BOUDON, M. LOETE, Laboratoire de Physique de l'Uni\-versité de Bourgogne, UMR CNRS 5027, 9, av. Alain Savary, B.P. 47870, F-21078 Dijon Cedex, France; J. BREIDUNG, W. THIEL, Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany.

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

MJ13 15min5:10
THEORETICAL STUDY OF 1.54 µm ELECTRONIC TRANSITIONS OF Er3+ DOPED INTO GaN.

YANG YANG, Department of Chemistry, University of Wisconsin, Madison, WI 53706; AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

MJ14 15min5:27
AB INITIO CALCULATION OF THE ELECTRONIC TRANSITIONS OF SAMARIUM MONOXIDE.

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

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

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