RG. THEORY

THURSDAY, JUNE 14, 2001 - 1:30PM

Room: 1000 McPHERSON LAB

Chair: RUSSELL PITZER, The Ohio State University, Columbus, OH

RG01 INVITED TALK 30min1:30

DEVELOPMENT OF TRANSFERABLE INTERACTION MODELS FOR WATER FROM FIRST PRINCIPLES: WATER CLUSTERS, LIQUID WATER AND SEVERAL FORMS OF ICE.

SOTIRIS S. XANTHEAS, CHRISTIAN J. BURNHAM, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 906 Battelle Boulevard, PO Box 999, MS K8-91, Richland, WA 99352, USA.

[HTML] [GIF] [PS] [PDF] [DVI]

RG02			15min2:05

BOUND ROTATION--VIBRATION STATES FOR THE Ne₂XH (A² Sigma

,v_HX=0, X=O,S) VAN DER WAALS COMPLEXES.

HEE-SEUNG LEE AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

RG03			15min2:22

COMPARATIVE EXCITED STATE STUDIES OF SELECTED SPECIES USING QUANTUM MONTE CARLO.

JOHN A. W. HARKLESS, Physcial and Chemical Properties Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8380; RIAD MANAA, Lawrence Livermore National Laboratory, Livermore California 94550-9234; WILIAM A. LESTER JR., Department of Chemistry, University of California, Berkeley, Berkeley, California 94720-0001 and Lawrence Berkeley National Laboratory, Berkeley, California 94720-0001.

[HTML] [GIF] [PS] [PDF] [DVI]

RG04			15min2:39

AB INITIO CALCULATION OF UO2.

QIANG CHANG AND RUSSELL M. PITZER, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

RG05			15min2:56

DIATOM - DIATOM POTENTIAL ENERGY SURFACE FOR THE INTERACTION BETWEEN CN(A²

) AND H₂.

U. SCHNUPF, Department of Chemistry, Troy State University, Troy, Alabama \linebreak 36082; K. MOROKUMA AND M. C. HEAVEN, Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322.

[HTML] [GIF] [PS] [PDF] [DVI]

INTERMISSION

RG06			15min3:30

IONIZATION ENERGIES OF THE ISOMERS OF CN₂.

JEREMY ARMSTRONG, LOVORKA DEGORICIJA, ANTHONY HILDEBRAND, JESSICA KOEHNE AND PATRICK E. FLEMING, Department of Chemistry, Santa Clara University, 500 El Camino Real, Santa Clara, CA 95053.

[HTML] [GIF] [PS] [PDF] [DVI]

RG07			15min3:47

THE ELECTRONIC STATES OF UF₆.

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

[HTML] [GIF] [PS] [PDF] [DVI]

RG08			15min4:04

THEORETICAL DETERMINATION AND ASSIGNMENT OF THE VIBRATIONAL SPECTRA OF ACTINOCENES: An( eta

⁸-C₈H₈)₂ (An = Th, Pa, U, Np, Pu, Am) .

JUN LI AND BRUCE E. BURSTEN, Department of Chemistry, The Ohio State University, 100 West 18^th Avenue, Columbus Ohio 43210.

[HTML] [GIF] [PS] [PDF] [DVI]

RG09			15min4:21

STUDIES ON PLUTONIUM SPECIES.

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

[HTML] [GIF] [PS] [PDF] [DVI]

RG10			15min4:38

THEORETICAL CALCULATIONS FOR THE HIGH-LYING EXCITED AUTOIONIZING LEVELS AT THE OXYGEN K-EDGE FOR Cs₂UO₂Cl₄.

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

[HTML] [GIF] [PS] [PDF] [DVI]

RG11			15min4:55

CONICAL INTERSECTIONS IN THE PRESENCE OF SPIN-ORBIT COUPLING.

SPIRIDOULA MATSIKA, DAVID R. YARKONY, Department of Chemistry, Johns Hopkins University, Baltimore MD 21218.

[HTML] [GIF] [PS] [PDF] [DVI]