RI. THEORY

THURSDAY, JUNE 23, 2011 - 1:30pm

Room: 1015 McPHERSON LAB

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

RI01 INVITED TALK 30min1:30

COMPOSITE APPROACHES FOR AB INITIO SPECTROSCOPY: THE CCN, CCSb, AND HNNO RADICALS.

KIRK A. PETERSON, J. GRANT HILL, JAMES SHEAROUSE, Department of Chemistry, Washington State University, Pullman, WA 99164; ALEXANDER MITRUSHCHENKOV, Laboratoire de Modélisation et Simulation Multi Echelle, Université Paris-Est Marne-la-Vallée, 77454 Marne la Vallée, Cedex 2, France; AND JOSEPH S. FRANCISCO, Department of Chemistry, Purdue University, West Lafayette, IN 47907.

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

RI02			15min2:05

EMPLOYING DIFFUSION MONTE CARLO IN THE CALCULATION OF MINIMIZED ENERGY PATHS OF THE CH₃⁺ + H₂ leftrightarrow

CH₅⁺

CH₃⁺ + H₂ REACTION AND ITS ISOTOPIC VARIANTS.

CHARLOTTE E. HINKLE, ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RI03			15min2:22

POTENTIAL ENERGY SURFACES OF M+NG, M = K, RB, CS AND NG = HE, NE, AR.

L BLANK, DAVID E. WEEKS, Engineering Physics Department, Air Force Institute of Technology, 2950 Hobson Way, WPAFB, OH 45433-7765; GARY S. KEDZORIA, High Performance Technologies, Inc. 2435 5th St., WPAFB, OH USA 45433-7765.

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

RI04			15min2:39

A QUANTUM CHEMICAL STUDY OF XH AND XH₂ (X=Be,C,N,O)\colon 2s² RECOUPLED PAIR BONDING.

LU XU, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

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

RI05			15min2:56

COMPUTATIONAL AND SPECTROSCOPIC STUDY OF THE B-N DATIVE BOND IN AMMONIA BORANE.

ASHLEY M. WRIGHT, GREGORY S. TSCHUMPER AND NATHAN I. HAMMER, University of Mississippi, Department of Chemistry & Biochemistry, Oxford, MS 38677.

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

RI06			15min3:13

EXCITED STATES IN SOLUTION AT EOM-CCSD LEVEL WITH THE POLARIZABLE CONTINUUM MODEL OF SOLVATION.

M. CARICATO, Gaussian, Inc., 340 Quinnipiac St., Bldg 40, Wallingford, CT 06492.

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

INTERMISSION

RI07			15min3:45

EXPLORING TRANSITION METAL CATALYZED REACTIONS VIA AB INITIO REACTION PATHWAYS.

HRANT P. HRATCHIAN, Gaussian, Inc., 340 Quinnipiac St., Bldg. 40, Wallingford, CT 06492.

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

RI08			15min4:02

NON-PRODUCT SMOLYAK GRIDS FOR COMPUTING SPECTRA: HOW AND WHY?.

GUSTAVO AVILA AND TUCKER CARRINGTON JR., Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.

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

RI09			15min4:19

USING A NON-PRODUCT QUADRATURE GRID TO COMPUTE THE VIBRATIONAL SPECTRUM OF C₂H₄.

GUSTAVO AVILA AND TUCKER CARRINGTON JR., Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.

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

RI10			15min4:36

PROGRESS TOWARDS THE ACCURATE CALCULATION OF ANHARMONIC VIBRATIONAL STATES OF FLUXIONAL MOLECULES AND CLUSTERS WITHOUT A POTENTIAL ENERGY SURFACE.

ANDREW S. PETIT AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

RI11			15min4:53

HOW LIGAND PROPERTIES AFFECT THE FORMATION AND CHARACTERISTICS OF RECOUPLED PAIR BONDS.

BETH A. LINDQUIST, D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana IL, 61801.

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

RI12			15min5:10

A QUANTUM CHEMICAL STUDY OF THE STRUCTURE AND CHEMISTRY OF HZnCH₃, A TRANSITION METAL COMPOUND WITH 4s² RECOUPLED PAIR BONDING.

D. E. WOON AND T. H. DUNNING JR., Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

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

RI13			15min5:27

THE SEARCH FOR AN OBSERVABLE HELIUM COMPLEX.

ADRIAN M. GARDNER, TIMOTHY G. WRIGHT, School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, United Kingdom; COREY J. EVANS, Department of Chemistry, University of Leicester, University Road, Leicester, LE1 7RH, United Kingdom.

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