RF. THEORY

THURSDAY, JUNE 19, 2003 - 1:30PM

Room: 1009 SMITH LAB

Chair: JEAN-PHILIPPE BLAUDEAU, Wright-Patterson Air Force Base, OH

RF01 INVITED TALK 30min1:30

ACCURATE AB INITIO SPECTROSCOPY.

DAVID W. SCHWENKE, NASA Ames Research Center, MS T27B-1, Moffett Field, CA 94035-1000.

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

RF02			15min2:05

THE VIBRATIONAL SPECTRUM OF FLOPPY PYRAMIDAL MOLECULES: NH₃ AND H₃O⁺.

TIMO RAJAMÄKI, Department of Chemistry, Helsinki University, A.I. Virtasen aukio 1, 00014, Helsinki, Finland; ANDREA MIANI, Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT, London, UK; LAURI HALONEN, Department of Chemistry, Helsinki University, A.I. Virtasen aukio 1, 00014, Helsinki, Finland.

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

RF03			10min2:22

CAN ORTHO-PARA TRANSITIONS FOR WATER BE OBSERVED ?.

ANDREA MIANI, JONATHAN TENNYSON, Department of Physics and Astronomy, University College London, Gower Street, WC1E 6BT, London, UK.

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RF04			15min2:34

THEORETICAL COMPARISON OF THE EXCITED ELECTRONIC STATES OF THE URANYL AND URANATE IONS.

ERIC V. BECK, LARRY W. BURGGRAF, Air Force Institute of Technology, Department of Engineering Physics, 2950 P. Street, Building 640, Box 4347, Wright-Patterson Air Force Base, Ohio 45433; JEAN-PHILIPPLE BLAUDEAU, Aeronautical Systems Center, High Performance Computing Center, 2435 5th Street, Bldg. 676, Wright-Patterson Air Force Base, Ohio 45433-7802.

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INTERMISSION

RF05			15min3:10

THEORETICAL STUDY OF Er³⁺ DOPED IN SEMICONDUCTOR GaN BASED ON RELATIVISTIC QUANTUM CHEMICAL METHOD.

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

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

RF06			10min3:27

DFT TEST STUDY ON VAN DER WAALS DIMERS.

ANTONIO J. HERNANDEZ, Department of Chemistry, Simon Bolivar University, Caracas 1080A, Venezuela; CARLOS MANZANARES I., Department of Chemistry and Biochemistry, Baylor University, Waco, TX 76798; AND MARY C. SALAZAR, Department of Chemistry, Simon Bolivar University, Caracas 1080A, Venezuela .

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

RF07			10min3:39

AB INITIO TEST STUDY ON THE VERTICAL EXCITATION ENERGY OF COAr.

MARY C. SALAZAR, Department of Chemistry, Simon Bolivar University, Caracas 1080A, Venezuela; CARLOS MANZANARES I., Department of Chemistry and Biochemistry, Baylor University, Waco, TX 76798; HENRY J. CASTEJON, Department of Chemistry, Wilkes University, Wilkes-Barre PA 18766; AND ANTONIO J. HERNANDEZ, Department of Chemistry, Simon Bolivar University, Caracas 1080A, Venezuela .

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

RF08			15min3:51

ELECTRONIC GROUND AND EXCITED STATES OF CoN: AN AB INITIO MOLECULAR ORBITAL STUDY.

TSUNEO HIRANO AND UMPEI NAGASHIMA, Grid Technology Research Center, Institute of Advanced Industrial Science and Technology, 6-9-3 Ueno, Taito-ku, Tokyo 110-0015, Japan.

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

RF09			10min4:08

THE AB INITIO STUDY OF IRON CYANIDE AND IRON ISOCYANIDE, AND ITS SURPRISING RESULTS.

N. DEYONKER, Y. YAMAGUCHI, H. F. SCHAEFER III, CCQC, University of Georgia, Athens, GA, 30602-2556; , .

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

RF10			15min4:20

THEORETICAL CALCULATIONS FOR THE HIGH-LYING EXCITED 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.

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

RF11			15min4:37

ISOELECTRONIC HOMOLOGS AND ISOMERS: TROPOLONE, 5-AZATROPOLONE,1-H-AZEPINE-4,5-DIONE SADDLE-POINTS, AND IONS.

RICHARD L. REDINGTON, Department of Chemistry and Biochemistry, Texas Tech University, Lubbock Texas 79409.

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RF12			15min4:54

VALIDATING WAVEFUNCTIONS IN MOMENTUM SPACE: A COMPUTATIONAL AND EXPERIMENTAL ELECTRON MOMENTUM SPECTROSCOPIC STUDY OF 2,6-STELLADIONE.

FENG WANG, Centre for Molecular Simulation and School of Information Technology, Swinburne University of Technology, PO Box 218, Melbourne, Victoria 3122, Australia; MICHAEL J. BRUNGER, KATE L. NIXON, LAURENCR CAMPBELL, School of Chemistry, Physics and Earth Sciences, The Flinders University of South Australia, GPO Box 2100, Adelaide, SA 5001, Australia.; DAVE A. WINKLER, Division of Molecular Sciences, CSIRO, Private Bag 10, Clayton South MDC, Victoria 3169, Australia.; BILL APPELBE, Victorian Partnership for Advanced Computing, PO Box 201, Carlton South, Vic. 3053, Australia; AND ROLF GLEITER, Organic Chemistry Institute, University of Heidelberg, Inn Neunheimer Feld 270, D-69120, Germany.

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

RF13	Post-deadline Abstract		15min5:11

QUANTUM CHEMICAL STUDY ON THE ACTINIDE HYDRATES: THE SOLVENT EFFECTS.

T. X. YANG AND B. E. BURSTEN, Department of Chemistry, The Ohio State University, Columbus, OH 43210; S. TSUSHIMA, Department of Quantum Engineering and Systems Science, The University of Tokyo, Tokyo 113-8656, Japan.

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