TH. MINI-SYMPOSIUM: THEORETICAL/COMPUTATIONAL SPECTROSCOPY

TUESDAY, JUNE 19, 2007 - 1:30PM

Room: 1000 MCPHERSON LAB

Chair: JON T. HOUGEN, NIST, Gaithersburg, Maryland

TH01 15min1:30

UNRAVELING SPECTRAL SIGNATURES OF ION/WATER INTERACTIONS.

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

TH02			15min1:47

UNRAVELING THE INTENSITY PATTERNS IN THE INFRARED SPECTRA OF X^-(^1,2HO^1,2H) [X=F,Cl].

SAMANTHA HORVATH AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

TH03			15min2:04

VIBRATIONAL SPECTRA AND ENERGETICS OF THE WATER HEPTAMER ANION.

KADIR DIRI, THOMAS SOMMERFELD AND KENNETH D. JORDAN, Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260; JOSEPH R. ROSCIOLI AND MARK A. JOHNSON, Sterling Chemistry Laboratory, Yale University, P.O. Box 208107, New Haven, Connecticut 06520.

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

TH04			15min2:21

ELECTRON ATTACHMENT AND DETACHMENT IN THE WATER HEXAMER ANION.

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

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

TH05			15min2:38

FIRST-PRINCIPLES QUANTUM-CHEMICAL SIMULATIONS OF THE HYDRATED ELECTRON.

JOHN M. HERBERT, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

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

TH06			15min2:55

OPTIMIZED CALCULATION OF A QUADRATIC MODEL FOR SPEED DEPENDENT LINESHAPES.

KENDRA L. LETCHWORTH, D. CHRIS BENNER, Department of Physics, The College of William and Mary, Williamsburg, VA, 23187-8795.

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

INTERMISSION

TH07			15min3:30

ROVIBRONIC PHASE PLOTS I: COMPUTER GRAPHICAL INSIGHTS INTO TENSOR SYMMETRY BREAKING, DYNAMICS AND SPIN-SYMMETRY-SPECIES CONVERSION EFFECTS.

JUSTIN C. MITCHELL AND WILLIAM G. HARTER, Department of Physics, University of Arkansas, Fayetteville, AR 72701.

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

TH08			15min3:47

ROVIBRONIC PHASE PLOTS II: MULTI-SURFACE ROTATIONAL ENEGRY ANISOTROPY FOR INTERNAL-ROTOR MOLECULES AND ROTATIONAL JAHN-TELLER-RENNER ANALOGS.

WILLIAM G. HARTER AND JUSTIN C. MITCHELL, Department of Physics, University of Arkansas, Fayetteville, AR 72701.

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

TH09			15min4:04

INVERSION OF SPECTRAL DATA OF DIATOMIC MOLECULES WITH COMPUTATIONAL SPECTROMETRY.

J. F. OGILVIE, Universidad de Costa Rica, Escuela de Quimica, Ciudad Universitaria Rodrigo Facio, San Pedro de Montes de Oca, San Jose 2060, Costa Rica; also, Simon Fraser University, Centre for Experimental and Constructive Mathematics, Department of Mathematics, 8888 University Drive, Burnaby, British Columbia V5A 1S6, Canada.

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

TH10			15min4:21

A NEW COMPUTER PROGRAM FOR THE ANALYSIS AND FITTING OF SINGLET- TRIPLET SPECTRA OF ORTHORHOMBIC ASYMMETRIC TOP MOLECULES IN THE PROLATE OR OBLATE LIMITS.

RICHARD JUDGE, JOHN KODET, Department of Chemistry, University of Wisconsin-Parkside, Kenosha, WI 53141.

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

TH11			15min4:38

SPVIEW AND XTDS: GRAPHICAL TOOLS FOR THE ANALYSIS AND SIMULATION OF HIGH-RESOLUTION MOLECULAR SPECTRA.

C. WENGER, V. BOUDON, Institut Carnot de Bourgogne, UMR 5209 CNRS-Université de Bourgogne, 9. Av. A. Savary, BP 47870, F-21078 Dijon Cedex, France.

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

TH12			15min4:55

PGOPHER: A GENERAL PURPOSE PROGRAM FOR SIMULATING ROTATIONAL STRUCTURE.

COLIN WESTERN, School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, UK.

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

TH13			15min5:12

RECENT CHANGES IN THE SPFIT PROGRAM SET.

H. M. PICKETT, Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109.

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