FC. THEORY (QUANTUM CALCULATIONS)

FRIDAY, JUNE 18, 1999 - 8:30AM

Room: 1005 SMITH LAB

Chair: ALBERT F. WAGNER, Argonne National Labs, Argonne, IL

FC01 15min8:30

AB INITIO RELATIVISTIC INNER-CORE/OUTER-CORE POTENTIAL METHODS IN ELECTRONIC-STRUCTURE CALCULATIONS.

W. C. ERMLER AND M. M. MARINO, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, NJ 07030; AND M. SETH, Argonne National Laboratory, Argonne, IL 60439.

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FC02			15min8:47

DENSITY FUNCTIONAL THEORY OF ACTINIDE COMPLEXES.

J. A. NICHOLS, T. L. WINDUS, R. A. KENDALL, Z. ZHANG AND D. A. DIXON, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Battelle Boulevard, Richland, WA, 99352.

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FC03			10min9:04

THE DEVELOPMENT OF CODES FOR THE CALCULATION OF CI DENSITY MATRICES - PART I.

MICHAEL SETH, RON SHEPARD, JEFFREY L. TILSON, Argonne National Laboratory, Argonne, IL 60439; AND WALTER C. ERMLER, Stevens Institute of Technology, Hoboken, NJ 07030 .

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FC04			10min9:16

THE DEVELOPMENT OF CODES FOR THE CALCULATION OF CI DENSITY MATRICES. PART II..

MICHAEL SETH, RON SHEPARD, JEFFREY L. TILSON, Argonne National Laboratory, Argonne, IL 60439; AND WALTER C. ERMLER, Stevens Institute of Technology, Hoboken, NJ 07030 .

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FC05			15min9:28

SPECIATION OF PLUTONIUM IN WATER.

JEAN-PHILIPPE BLAUDEAU, Department of Chemistry, The Ohio State University, Columbus, OH 43210; STAN A. ZYGMUNT, LARRY A. CURTISS, DON T. REED, 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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FC06			15min9:45

SPECIATION OF NEPTUNIUM IN WATER.

JEAN-PHILIPPE BLAUDEAU, Department of Chemistry, The Ohio State University, Columbus, OH 43210 and Department of Chemistry, Ohio Wesleyan University, Delaware, Ohio, 43015; KEN V. ADAIR, Department of Chemistry, Ohio Wesleyan University, Delaware, Ohio, 43015; BRUCE E. BURSTEN, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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INTERMISSION

FC07			15min10:20

THE CHEMICAL PROPERTIES OF EUROPIUM AND AMERICIUM.

CONRAD A. NALEWAY, JEFFREY L. TILSON, MICHAEL SETH, RON SHEPARD AND ALBERT F. WAGNER, Argonne National Laboratory, Chicago, IL 60439; SCOTT R. BROZELL, Department of Chemistry, The Ohio State University, Columbus, OH 43210; AND WALTER C. ERMLER, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, NJ 07030.

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FC08			15min10:37

THE ENERGY LEVELS OF URANIUM IV, V, AND VI.

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

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FC09	Post-deadline Abstract		15min10:54

EVOLUTION OF RELATIVISTIC DENSITY FUNCTIONAL METHODOLOGIES.

BRUCE E. BURSTEN, JUN LI, CLINTON S. NASH AND JEAN-PHILIPPE BLAUDEAU, Department of Chemistry, Ohio State University, Columbus, OH 43210.

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FC10	Post-deadline Abstract		15min11:11

APPLICATION OF RELATIVISTIC DENSITY FUNCTIONAL THEORY TO THE STRUCTURE AND BONDING OF ACTINIDE AND TRANSACTINIDE MOLECULAR SYSTEMS.

BRUCE E. BURSTEN, JUN LI, CLINTON S. NASH AND JEAN-PHILIPPE BLAUDEAU, Department of Chemistry, Ohio State University, Columbus, OH 43210.

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