RB. THEORY

THURSDAY, JUNE 19, 1997 - 8:30AM

Room: 1009 SMITH LAB

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

RB01 15min8:30
AB INITIO MOLECULAR ORBITAL CALCULATIONS OF SPECTROSCOPIC CONSTANTS OF SOME ASTRONOMICALLY INTERESTING MOLECULES: MgNC, MgCN, CaNC, CaCN, AND FeCO.

TSUNEO HIRANO, KEIKO TAKANO AND TOMOKO KINOSHITA, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112, Japan; KEISAKU ISHII AND KOICHI YAMASHITA, Department of Applied Chemistry, Faculty of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan.

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RB02 15min8:47
AB INITIO STUDY OF MgAr+ AND MgXe+.

SPIRIDOULA MATSIKA AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH 43210.

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RB03 15min9:04
AB INITIO STUDY OF THE TRICHLORINE RADICAL, Cl3.

A. L. KALEDIN, W. G. LAWRENCE, M. C. HEAVEN, Q. CUI, J. E. STEVENS AND K. MOROKUMA, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, U.S.A.

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RB04 15min9:21
AB INITIO MOLECULAR OPTICAL ROTATIONS.

P. L. POLAVARAPU, Department of Chemistry, Vanderbilt University, Nashville, TN 37235.

RB05 10min9:38
GROUND-STATE SPLITTINGS OF ACTINIDE IONS IN CaF2.

SCOTT R. BROZELL AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH 43210.

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RB06 10min9:50
ELECTRONIC STRUCTURE CALCULATION OF U(BH4)4 WITH A CORRELATION CONSISTENT BASIS SET.

ZHIYONG ZHANG AND RUSSELL M. PITZER, Department of Chemical Physics, The Ohio State University, Columbus, OH43210.

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INTERMISSION

RB07 15min10:20
INTERPRETATION OF NITROGEN MOLECULE SPECTRA.

V. KUKUEVA, Fire Security Institute, Onoprienko Str.8, 257034 Cherkassy Ukraine.

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RB08 15min10:37
AB INITIO DETERMINATION OF BAND STRUCTURES OF THE FAR INFRARED SPECTRUM OF METHYLAMINE.

Y. G. SMEYERS, Instituto de Estructura de la Materia, C. S. I. C., Serrano, 123, 28006 Madrid, Spain; M. VILLA, Departamento de Química, UAM, Iztapalapa, Av. Purisima y Michaocan, CP 09340, Mexico, D. F.; M. L. SENENT, Universidad de Brugos, Departmento de Química, Burgos, Spain.

RB09 15min10:54
AB INITIO THEORETICAL STUDY OF THE METHYL AND PHOSPHINE MODES IN ETHYLPHOSPHINE.

YVES G. SMEYERS, F. J. MELENDEZ, Instituto de Estructura de la Materia, C.S.I.C., Serrano, 123, 28006 Madrid, Spain; M. LUISA SENENT, Universidad de Burgos, Departamento de Química, Burgos, Spain.

RB10 15min11:11
POTENTIAL ENERGY SURFACES AND BRANCHING RATIO OF THE DISSOCIATIVE RECOMBINATION REACTION HCNH++e-: AN AB INITIO MOLECULAR ORBITAL STUDY.

TSUNEO HIRANO AND YOKO SHIBA, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112, Japan; UMPEI NAGASHIMA, Department of Information Sciences, Faculty of Science, Ochanomizu University, 2-1-1 Otsuka, Bunkyo-ku, Tokyo 112, Japan; KEISAKU ISHII, Department of Applied Chemistry, Faculty of Engineering, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan.

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RB11 15min11:28
AB INITIO POTENTIAL ENERGY SURFACES FOR PROTON TUNNELING DYNAMICS STUDY OF HO2-/O2H- AND HF2+/F2H+ ISOMERIZATIONS.

WAI-TO CHAN AND I. P. HAMILTON, Department of Chemistry, Wilfrid Laurier University, Waterloo, N2L 3C5, Canada.

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RB12 15min11:45
THEORETICAL RESULTS FOR (H2O)nH+ AND (H2O)n: QMC FOR H5O2+, GRAPH THEORETICAL ENUMERATION OF DISTINCT HYDROGEN-BONDED ARRANGEMENTS, COMPACT TO EXTENDED PHASE TRANSITIONS IN (H2O)nH+.

SHERWIN J. SINGER, LARS OJAMÄE AND ISAIAH SHAVITT, Department of Chemistry, Ohio State University, Columbus, OH 43210.

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RB13 15min12:02
ON MODELING THE ELECTRONIC STRUCTURE OF HIGHLY REACTIVE RADICALS IN WATER.

G. N. R. TRIPATHI, Radiation Laboratory, University of Notre Dame, Notre Dame, IN 46556.

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