RJ. THEORY

THURSDAY, JUNE 19, 2008 - 1:30pm

Room: 2015 MCPHERSON LAB

Chair: ANNE B. MCCOY, The Ohio State University, Columbus, Ohio

RJ01 10min1:30

THEORY, COMPUTATION AND INSIGHT: RUMINATIONS ON RUSS PITZER'S THESIS, QUANTUM CHEMISTRY AND COMPUTATION.

WILLIAM H KIRCHHOFF, NIST, 100 Bureau Drive, Stop 8370, Gaithersburg, MD 20899-8370.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ02			15min1:42

AB INITIO CALCULATIONS ON LOCAL EXCITED STATES OF LANTHANIDE AND ACTINIDE IONS IN SOLIDS.

LUIS SEIJO, ZOILA BARANDIARAN, Universidad Autónoma de Madrid, Departamento de Química, 28049 Madrid, Spain.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

RJ03			15min1:59

AB INITIO STUDY OF THE BERKELYL AND CALIFORNYL IONS.

SCOTT R. BROZELL, San Francisco, CA 94019.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ04			10min2:16

THEORETICAL INVESTIGATION OF SPIN-ORBIT VIBRONIC COUPLING EFFECTS IN THE ELECTRONIC GROUND STATE OF CrCN.

ILIAS SIOUTIS AND WOLFGANG DOMCKE, Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ05			15min2:28

EVALUATION OF RELATIVISTIC QUANTUM CHEMISTRY CALCULATIONS THROUGH STUDIES OF URANIUM OXIDES.

JEREMY M. MERRITT, JIANDE HAN AND MICHAEL C. HEAVEN, Department of Chemistry, Emory University, Atlanta, GA 30322.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ06			15min2:45

ELECTRONIC STRUCTURE CALCULATIONS USING NONLINEAR BASIS EXPANSIONS.

RON SHEPARD AND GERGELY GIDOFALVI, Chemical Sciences and Engineering Division, \linebreak Argonne National Laboratory, Argonne, IL 60439.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

RJ07			15min3:02

CASSCF CALCULATIONS VIA VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY.

GERGELY GIDOFALVI, Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, IL 60439; DAVID A. MAZZIOTTI, Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL 60637.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

INTERMISSION

RJ08			15min3:40

IMPORTANCE OF SELF-CONSISTEN POLARIZATION IN ELECTRON WATER PSEUDO-POTENTIAL.

LEIF D. JACOBSON, JOHN M. HERBERT, Department of Chemistry, the Ohio State University, Columbus, OH 43201.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ09			15min3:57

SYSTEMATIC INVESTIGATION OF ELECTROSTATIC AND CORRELATION EFFECTS IN WATER CLUSTER ANIONS.

CHRISTOPHER F. WILLIAMS AND JOHN M. HERBERT, Department of Chemistry, The Ohio State University, 100 W. 18th Avenue, Columbus, OH 43210.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ10			15min4:14

SPIN-SPIN COUPLING ACROSS INTERMOLECULAR F-Cl...N HALOGEN BONDS.

JANET E. DEL BENE, Department of Chemistry, Youngstown State University, Youngstown, OH 44555; IBON ALKORTA AND JOSÉELGUERO, Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

RJ11			15min4:31

OPTIMIZATION AND PARALLELIZATION OF GAMESS ON DoD HIGH PERFORMANCE COMPUTING MACHINES.

M. LASINSKI, N. A. ROMERO, A. YAU, G. KEDZIORA AND J.-P. BLAUDEAU, High Performance Technologies, Inc., 11955 Freedom Drive, Suite 1100, Reston, VA 20190; S. T. BROWN, Pittsburgh Supercomputing Center, Carnegie Mellon University, University of Pittsburgh, 300 S. Craig Street, Pittsburgh, PA 15213.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ12			15min4:48

FORMATION OF INTERSTELLAR HCCCCC VIA NEUTRAL-NEUTRAL REACTION OF GROUND STATE CARBON ATOM C(3P) WITH DIACETYLENE (HCCCCH).

A. H. H. CHANG, B. J. SUN, C. Y. HUANG, H. H. KUO, K. T. CHEN, H. L. SUN, C. H. HUANG, M. F. TSAI, C. H. KAO, Y. S. WANG, L. G. GAO, Department of Chemistry, National Dong Hwa University, Shoufeng, Hualien 974, Taiwan; R. I. KAISER, Department of Chemistry, University of Hawaii at Manoa, Honolulu, HI 96822, U. S. A..

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]

RJ13			15min5:05

A THEORETICAL STUDY OF SUBSTITUENT EFFECTS ON THE EXCITATION ENERGIES OF 2-PYRIMIDINONE AND PURINE DERIVATIVES .

S. MATSIKA, K. A. KISTLER AND E. MBURU, Department of Chemistry, Temple University, Philadelphia, PA 19122.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI]

RJ14			15min5:22

MULTIREFERENCE-AB INITIO DYNAMICS SIMULATIONS OF THE PHOTOSTABILITY OF DNA BASES AND RELATED AROMATIC HETEROCYCLES. .

H. LISCHKA, University of Vienna, Institute for Theoretical Chemistry, A-1090 Vienna, Austria.

Abstract: [HTML] [GIF] [PS] [PDF] [DVI] Archived Digital Presentation: [PPT] [GIFS]