RH. THEORY (QUANTUM CALCULATIONS)

THURSDAY, JUNE 17, 1999 - 1:30pm

Room: 1005 SMITH LAB

Chair: ROBERT J. HARRISON, Pacific Northwest National Lab, Richland, WA

RH01 10min1:30

DENSITY FUNCTIONAL THEORY CALCULATION OF EXCITED-STATE PROPERTIES OF ACTINIDES.

ZHIYONG ZHANG, ROBERT J. HARRISON, P.O.Box 999, MS K1-83, Richland, WA99352.

RH02			15min1:42

SPIN-ORBIT COUPLING EFFECTS ON THE ELECTRONIC PROPERTIES OF U( eta

⁷-C₇H₇)₂^- ANION.

JUN LI AND BRUCE E. BURSTEN, Department of Chemistry, The Ohio State University, Columbus, Ohio 43210.

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RH03			15min1:59

THE ENERGY LEVELS OF URANIUM IONS DOPED INTO CALCIUM FLUORIDE.

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

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RH04			15min2:16

THE ENERGY LEVELS OF LANTHANIDE IONS, FREE AND DOPED INTO CALCIUM FLUORIDE.

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

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RH05			15min2:33

THE ELECTRONIC STRUCTURE OF THE PLUTONYL ION.

JEAN-PHILIPPE BLAUDEAU, BRUCE E. BURSTEN AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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INTERMISSION

RH06			15min3:10

BASIS SET CONTRACTIONS IN HEAVY ELEMENT EFFECTIVE POTENTIAL CALCULATIONS.

P. A. CHRISTIANSEN, Department of Chemistry, Clarkson University, Potsdam NY 13699-5810.

RH07			15min3:27

THE DEVELOPMENT AND INITIAL APPLICATIONS OF A DOUBLE GROUP TWO-COMPONENT CI.

JEPPE OLSEN, Dept. of Chemistry, University of Aarhus; TIMO FLEIG, Dept. of Theoretical Chemistry, Bonn; CHRISTEL M. MARIAN, GMD St. Augustin (Germany).

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RH08			15min3:44

PARALLEL RI-MP2 ENERGIES AND GRADIENTS: IMPLEMENTATION AND APPLICATIONS.

DAVID E. BERNHOLDT, Northeast Parallel Architectures Center, Syracuse University, 111 College Place, Syracuse, NY 13244-4100.

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RH09			15min4:01

THE NATURE OF ACTINYL-LIGAND BINDING: AnX₂²⁺ IONS (X= S, Se, Te) VALENCE-ISOELECTRONIC WITH AnO₂²⁺.

N. ISMAIL, C. J. MARSDEN, J.-L. HEULLY AND T. SAUE, IRSAMC, Université P. Sabatier, Toulouse, France.

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RH10			5min4:18

AB INITIO CALCULATIONS OF THE NEPTUNYL ION, NpO₂²⁺ AND OF THE DIOXONEPTUNIUM(+) ION, NpO₂⁺.

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

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RH11			15min4:25

ACTINYL IONS IN Cs₂UO₂Cl₄ CRYSTAL.

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

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RH12			15min4:42

INTERACTIONS BETWEEN RELATIVISTIC QUANTUM CHEMISTS AND NMR EXPERIMENTALISTS: SOME RESULTS.

W. A. DE JONG, Pacific Northwest National Laboratory, Environmental Molecular Sciences Laboratory, Mail Stop K1-83, P.O. Box 999, Richland, WA 99352.

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