WG. MINI-SYMPOSIUM: THEORY AND SPECTROSCOPY

WEDNESDAY, JUNE 19, 2013 - 1:30PM

Room: 170 MATH ANNEX

Chair: G. BARNEY ELLISON, University of Colorado, Boulder, CO

WG01 INVITED TALK 30min1:30
COMBINING THEORY AND EXPERIMENT TO COMPUTE HIGHLY ACCURATE LINE LISTS FOR STABLE MOLECULES, AND PURELY AB INITIO THEORY TO COMPUTE ACCURATE ROTATIONAL AND ROVIBRATIONAL LINE LISTS FOR TRANSIENT MOLECULES.

TIMOTHY J. LEE, XINCHUAN HUANG, RYAN C. FORTENBERRY, Space Science and Astrobiology Division, NASA Ames Research Center; DAVID W. SCHWENKE, NAS Facility, NASA Ames Research Center.

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

WG02 15min2:05
A NEW POTENTIAL ENERGY SURFACE FOR H2--N2O AND PIMC SIMULATION PROBING SUPERFLUIDITY AND VIBRATIONAL FREQUENCY SHIFTS IN DOPED para-H2 CLUSTERS.

LECHENG WANG, ROBERT J LE ROY AND PIERRE-NICHOLAS ROY, Guelph-Waterloo Centre for Graduate Work in Chemistry and Biochemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada; DAIQIAN XIE, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, Jiangsu, China.

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

WG03 15min2:22
SUPERFLUIDITY HIDDEN IN A FORGOTTEN CORNER.

TAO ZENG, GREGOIRE GUILLON AND PIERRE-NICHOLAS ROY, Department of Chemistry, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1.

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

WG04 15min2:39
COMPUTATIONAL FRAMEWORK FOR STUDYING H-BONDING IN THE OH STRETCH REGION OF VIBRATIONAL SPECTRA.

LAURA C. DZUGAN AND ANNE B. MCCOY, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210.

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

WG05 15min2:56
ESR SPECTRA OF ALKALI-METAL ATOMS ON HELIUM NANODROPLETS: A THEORETICAL MODEL FOR THE PREDICTION OF HELIUM INDUCED HYPERFINE STRUCTURE SHIFTS.

ANDREAS W. HAUSER, Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria; MICHAEL FILATOV, Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Beringstrasse 4, 53115 Bonn, Germany; WOLFGANG E. ERNST, Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria.

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

WG06 15min3:13
Xe AND Rb ATOMS ON HELIUM NANODROPLETS: IS THE VAN DER WAALS ATTRACTION STRONG ENOUGH TO FORM A MOLECULE?.

JOHANNES POMS, ANDREAS W. HAUSER AND WOLFGANG E. ERNST, Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, A-8010 Graz, Austria.

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

INTERMISSION

WG07 15min3:45
RENNER-TELLER COUPLING IN OPEN SHELL DIHYDRIDES: A COMPARISON OF THEORY WITH OPTICAL SPECTRA OF NEUTRAL AND IONIC MOLECULES.

G. DUXBURY, Department of Physics, SUPA, John Anderson Building, University of Strathclyde, 107 Rottenrow, Glasgow G4 0NG, Scotland, UK; CH. JUNGEN, LAC, 1Laboratoire Aime Cotton du CNRS, Universite de Paris-Sud, 91405 Orsay, France; A. ALIJAH, GSMA, UMR CNRS 6089, Universite de Reims Champagne-Ardenne,B.P. 1039, 51687 Reims Cedex 2, France.

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

WG08 15min4:02
RENNER-TELLER AND SPINORBIT COUPLING IN H2S+ AND AsH2.

G. DUXBURY, Department of Physics, SUPA, John Anderson Building, University of Strathclyde, 107 Rottenrow, Glasgow G4 0NG, Scotland,UK ; CH. JUNGEN, LAC, 1Laboratoire Aime Cotton du CNRS, Universite de Paris-Sud, 91405 Orsay, France; A. ALIJAH, GSMA, UMR CNRS 6089, Universit de Reims Champagne-Ardenne,B.P. 1039, 51687 Reims Cedex 2, France.

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

WG09 15min4:19
COMPUTING ROVIBRATIONAL LEVELS OF POLYATOMIC MOLECULES WITH CURVILINEAR INTERNAL VIBRATIONAL COORDINATES AND AN ECKART FRAME.

XIAO-GANG WANG AND TUCKER CARRINGTON JR., Chemistry Department, Queen's University, Kingston, Canada.

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

WG10 15min4:36
AN ACCURATE POTENTIAL ENERGY SURFACE FOR METHANE.

XIAO-GANG WANG AND TUCKER CARRINGTON JR., Chemistry Department, Queen's University, Kingston, Canada.

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

WG11 15min4:53
THEORETICAL CALCULATIONS AND SIMULATIONS OF INTERACTION OF X-RAYS WITH HIGH-Z NANOMOITIES FOR USE IN CANCER RADIOTHERAPY.

SARA N. LIM, Biophysics Graduate Program; ANIL K. PRADHAN, Biophysics Graduate Program, Chemical Physics Program and Department of Astronomy, The Ohio State University; SULTANA N. NAHAR, Astronomy, The Ohio State University.

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

WG12 15min5:10
SUPERIORITY OF LOW ENERGY 160 KV X-RAYS COMPARED TO HIGH ENERGY 6 MV X-RAYS IN HEAVY ELEMENT RADIOSENSITIZATION FOR CANCER TREATMENT.

SARA N. LIM, Biophysics Graduate Program; ANIL K. PRADHAN, Biophysics Graduate Program, Departments of Astronomy and Chemistry; SULTANA N. NAHAR, Department of Astronomy; ROLF F. BARTH, WEILIAN YANG, ROBIN J. NAKKULA, Pathology, The Ohio State University; ALYCIA PALMER AND CLAUDIA TURRO, Department of Chemistry, The Ohio State University.

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

WG13 15min5:27
ALKYL CH STRETCH VIBRATIONS AS A PROBE OF CONFORMATIONAL PREFERENCES.

EDWIN L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, WI 53706; EVAN G. BUCHANAN AND TIMOTHY S. ZWIER, Department of Chemistry, Purdue University, West Lafayette, IN 47907-2084.

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

WG14 15min5:44
THEORETICAL STUDY OF THE VIBRATIONAL SPECTROSCOPY OF THE ETHYL RADICAL.

DANIEL P. TABOR AND EDWIN. L. SIBERT III, Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, WI 53706.

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

WG15 15min6:01
SIMULATION OF HIGH RESOLUTION VIBRATIONAL AND ELECTRONIC SPECTRA WITH A MULTIFREQUENCY VIRTUAL SPECTROMETER.

MALGORZATA BICZYSKO, Center for Nanotechnology Innovation@NEST, Istituto Italiano di Tecnologia, Piazza San Silvestro 12, I-56127 Pisa, Italy; JULIEN BLOINO, Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca CNR, Via G. Moruzzi 1, I-56124 Pisa, Italy; VINCENZO BARONE, Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56126 Pisa, Italy.

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

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