RB. THEORY

THURSDAY, JUNE 18, 1998 - 8:30AM

Room: 1009 SMITH LAB

Chair: JAMES HARRISON, Michigan State University, East Lansing, MI

RB01 15min8:30

CORRELATION-CONSISTENT BASIS SETS FOR USE WITH EFFECTIVE CORE POTENTIALS.

J. BLAUDEAU, S. BROZELL, S. MATSIKA, Z. ZHANG AND R. M. PITZER, Department of Chemistry, Ohio State University, 100 W. 18th Ave., Columbus OH 43210.

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RB02			15min8:47

ACCURATE REPS FOR THE SIXTH-ROW MAIN GROUP ELEMENTS.

S. A. WILDMAN, G. A. DILABIO AND P. A. CHRISTIANSEN, Department of Chemistry, Clarkson University, Potsdam, NY 13699-5810.

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RB03			15min9:04

SEPARABILITY OF SPIN-ORBIT AND CORRELATION ENERGIES FOR THE SIXTH-ROW MAIN GROUP HYDRIDE GROUND STATES.

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

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RB04			10min9:21

THE ELECTRONIC SPECTRUM OF THE NEPTUNYL ION, NpO₂²⁺.

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

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RB05			15min9:33

AB INITIO STUDY OF THE AMERICYL AND CURYL IONS.

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

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RB06			5min9:50

THE ENERGY LEVELS OF URANIUM V.

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

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RB07			15min9:57

ALL-ELECTRON CI VALENCE-BOND CALCULATION OF CARBIDE TRANSITION METAL MOLECULE: PdC.

S. KOTOCHIGOVA, National Institute of Standards and Technology, Gaithersburg, MD 20899; I. TUPITSYN, Physics Department, St. Petersburg University, Russia, 198904.

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INTERMISSION

RB08			15min10:30

RELATIVISTIC EFFECTIVE CORE POTENTIALS FROM ATOMIC NODELESS VALENCE SPINORS.

W. C. ERMLER AND M. M. MARINO, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, NJ 07030.

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RB09			15min10:47

RELATIVISTIC PSEUDOPOTENTIONAL INCORPORATING CORE/VALENCE POLARIZATION AND NON-LOCAL EFFECTS.

M. M. MARINO, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, NJ 07030.

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RB10			15min11:04

RELATIVISTIC PSEUDOPOTENTIONAL IN MOLECULAR ELECTRONIC STRUCTURE CALCULATIONS.

M. M. MARINO, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, NJ 07030.

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RB11			10min11:21

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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RB12			15min11:33

SPECIATION OF PLUTONIUM IN WATER.

JEAN-PHILIPPE BLAUDEAU, Department of Chemistry, The Ohio State University, Columbus, OH 43210; STAN A. ZYGMUNT, Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois 60439; BRUCE E. BURSTEN, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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RB13			5min11:50

BINDING ENERGIES OF Po AND Po⁺ WITH ATMOSPHERIC NITROGEN.

T. M. MOFFETT AND P. A. CHRISTIANSEN, Department of Chemistry, Clarkson University, Potsdam, NY 13699-5810.

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RB14			15min11:57

AB INITIO CALCULATION OF THE URANYL ION, UO₂²⁺.

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

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