RD. THEORY (QUANTUM CALCULATIONS)

THURSDAY, JUNE 17, 1999 - 8:30AM

Room: 160 MATH ANNEX

Chair: WALTER C. ERMLER, Stevens Institute of Technology, Hoboken, NJ

RD01 Invited Talk 30min8:30

THE DEVELOPMENT AND APPLICATION OF FULL AND EXTENDED CI METHODS.

JEPPE OLSEN, Dept. of Chemistry, University of Aarhus.

RD02			15min9:05

IN PURSUIT OF THE AB INITIO LIMIT - CASE STUDIES .

A. G. CSÁSZÁR, Department of Theoretical Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest 112, HUNGARY; W. D. ALLEN, Center for Computational Quantum Chemistry, Department of Chemistry, University of Georgia, Athens, GA 30602; W. KLOPPER, Theoretical Chemistry Group, Debye Institute, Utrecht University, Padualaan 14, NL-3584 CH Utrecht, The Netherlands.

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RD03			10min9:22

RELATIVISTIC EFFECTS IN LIGHT MOLECULAR SYSYTEMS .

G. TARCZAY, Department of General and Inorganic Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest 112, HUNGARY; A. G. CSÁSZÁR, Department of Theoretical Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest 112, HUNGARY; W. KLOPPER, Theoretical Chemistry Group, Debye Institute, Utrecht University, Padualaan 14, NL-3584 CH Utrecht, The Netherlands.

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RD04			15min9:34

RELATIVISTIC AND ELECTRON CORRELATION EFFECTS ON THE SPECTROSCOPIC PROPERTIES OF CrF AND CrCl .

JAMES F. HARRISON, Department of Chemistry and Center for Fundamental Materials Research, Michigan State University, East Lansing MI 48824-1322.

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RD05			15min9:51

THEORETICAL STUDIES OF THE ELECTRONIC STRUCTURE OF THE GROUND AND LOW-LYING EXCITED STATES OF ScH₂⁺⁺, TiH₂⁺⁺, VH₂⁺⁺, CrH₂⁺⁺, and MnH₂⁺⁺.

JAMES F. HARRISON, JOSEPH KENNY, Department of Chemistry and Center for Fundamental Materials Research, Michigan State University, East Lansing MI 48824-1322.

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INTERMISSION

RD06			15min10:30

THE ²

ELECTRONIC EXCITED STATES OF MgNC AND MgCN, AND THEIR SPECTROSCOPIC CONSTANTS .

ERIKA ODAKA, TSUNEO HIRANO, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-2-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan; UMPEI NAGASHIMA, National Institute of Materials and Chemical Research, 1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan.

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RD07			15min10:47

STRUCTURE AND SPECTROSCOPIC CONSTANTS OF FeCN: AN AB INITIO MOLECULAR ORBITAL STUDY .

TSUNEO HIRANO, YUKARI MITSUI, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-2-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan; UMPEI NAGASHIMA, National Institute of Materials and Chemical Research, 1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan.

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RD08			15min11:04

AN AB INITIO MOLECULAR ORBITAL STUDY ON THE STRUCTURE AND SPECTROSCOPIC PROPERTIES OF MAGNESIUM DICARBIDE.

SACHIKO ITONO, KEIKO TAKANO, TSUNEO HIRANO, Department of Chemistry, Faculty of Science, Ochanomizu University, 2-2-1 Otsuka, Bunkyo-ku, Tokyo 112-8610, Japan; UMPEI NAGASHIMA, National Institute of Materials and Chemical Research, 1-1 Higashi, Tsukuba, Ibaraki 305-8565, Japan; ERIKO KAGI, Hiroshima City University, 3-4-1 Ozukahigashi, Asaminami-ku, Hiroshima, 731-3194, Japan; AND KENTARO KAWAGUCHI, Nobeyama Radio Obverservatory, Minamimaki, Minamisaku, Nagano, 384-1300, Japan.

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RD09			15min11:21

MOLECULAR QUADRUPOLE MOMENTS AND ELECTRONIC STRUCTURE.

JAMES F. HARRISON, Department of Chemistry and Center for Fundamental Materials Research, Michigan State University, East Lansing MI 48824-1322; DANIEL B. LAWSON, Department of Chemistry, Calvin College, Grand Rapids MI .

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RD10			10min11:38

AB INITIO ANHARMONIC FORCE FIELD, SPECTROSCOPIC PARAMETERS, AND EQUILIBRIUM STRUCTURE OF TRIFLUOROSILANE.

J. BREIDUNG, W. THIEL, Organisch-chemisches Institut, Universität Zürich, CH-8057 Zürich, Switzerland; H. BÜRGER, FB9, Anorganische Chemie, Universität-GH Wuppertal, Germany; L. MARGULES, J. DEMAISON, J. COSLEOU AND G. WLODARCZAK, Laboratoire de Physique des lasers Atomes et Molécules, Université de Lille, 59655 Villeneuve d'Ascq, France.

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RD11			15min11:50

SYMMETRT DILEMMA APPLIED TO THE BIACETYL.

Y. G. SMEYERS AND M. L. SENENT, Instituto de Estrucutra de la Materia, C.S.I.C, Serrano 113-bis, 28006 Madrid, SPAIN; M. VILLA, G. HERRERA, Departamento de Quimica, U.A.M-Iztapalapa, Ave. Purisima y Michoacan S/N, C.P. 09340, Mexico D.F., MEXICO.

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