FB. THEORY

FRIDAY, JUNE 21, 2002 - 8:30AM

Room: 1009 SMITH LAB

Chair: UDO SCHNUPF, Emory University, Atlanta, Georgia

FB01 15min8:30

THEORETICAL CALCULATIONS FOR THE EXCITED STATES AT THE OXYGEN K-EDGE FOR Cs₂UO₂Cl₄.

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

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FB02			15min8:47

HIGHLY ACCURATE VIBRATIONAL TRANSITION ENERGIES FOR THE HIGH ENERGY DENSITY MATERIAL TETRAHEDRAL N₄.

TIMOTHY J. LEE, MS T27B-1, NASA Ames Research Center, Moffett Field, CA 94035-1000; JAN M. L. MARTIN, Department of Organic Chemistry, Weizmann Institute of Science, 76100 Rehovot, Israel.

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FB03			15min9:04

THE OVERTONE SPECTRUM AND POTENTIAL ENERGY SURFACE OF METHYL FLUORIDE.

S. A. MANSON AND M. M. LAW, Department of Chemistry, University of Aberdeen, Meston Walk, Aberdeen, AB24 3UE, Scotland.

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FB04			15min9:21

POTENTIAL PARAMETERS OF PH₃ OBTAINED BY SIMULTANEOUS FITTING OF AB INITIO POTENTIAL POINTS AND EXPERIMENTAL VIBRATIONAL BAND ORIGINS.

S. N. YURCHENKO, M. CARVAJAL, P. JENSEN, FB 9 - Theoretische Chemie, Bergische Universität, D-42097 Wuppertal, Germany.

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FB05			10min9:38

THE IONIZATION ENERGY OF CYANO PHOSPHINOGEN (HPCN).

PATRICK E. FLEMING, Keck Facility for Chemical Research, Department of Chemistry, San Jose State University, San Jose, CA 95192.

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FB06			15min9:50

AN AB INITIO MOLECULAR ORBITAL STUDY OF THE GROUND AND LOW-LYING ELECTRONIC EXCITED STATES OF FeN: PREDICTION TOWARD MOLECULAR SPECTROSCOPY.

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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