FC. Theory and Computation

Friday, 2014-06-20, 08:30 AM
Chemical and Life Sciences B102
SESSION CHAIR: Anne B McCoy (University of Washington, Seattle, WA)


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FC01 Contributed Talk 15 min 08:30 AM - 08:45 AM
P207: THE THREE-DIMENSIONAL POTENTIAL ENERGY SURFACE OF Ar-CO
YOSHIHIRO SUMIYOSHI, Division of Pure and Applied Science, Faculty of Science and Technology, Gunma University, Maebashi, Japan; YASUKI ENDO, Department of Basic Science, The University of Tokyo, Tokyo, Japan;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC01
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FC02 Contributed Talk 10 min 08:47 AM - 08:57 AM
P450: AB INITIO CALCULATIONS OF THE GROUND ELECTRONIC STATES OF THE C3-Ar AND C3-Ne COMPLEXES
YI-REN CHEN, YI-JEN WANG, YEN-CHU HSU, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC02
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FC03 Contributed Talk 15 min 08:59 AM - 09:14 AM
P456: VIBRATIONAL LEVEL STRUCTURES OF THE GROUND ELECTRONIC STATES OF THE C3-Ar and C3-Ne COMPLEXES
YI-REN CHEN, YEN-CHU HSU, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC03
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FC04 Contributed Talk 15 min 09:16 AM - 09:31 AM
P315: THEORETICAL STUDY OF THE VIBRATIONAL SPECTROSCOPY OF THE ETHYL RADICAL
DANIEL P. TABOR, EDWIN SIBERT, Department of Chemistry, The Univeristy of Wisconsin, Madison, WI, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC04
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FC05 Contributed Talk 15 min 09:33 AM - 09:48 AM
P109: SIMULATION OF ACCURATE VIBRATIONALLY RESOLVED ELECTRONIC SPECTRA: THE INTEGRATED TIME-DEPENDENT AND TIME-INDEPENDENT FRAMEWORK
ALBERTO BAIARDI, VINCENZO BARONE, Scuola Normale Superiore, Scuola Normale Superiore, Pisa, Italy; MALGORZATA BICZYSKO, JULIEN BLOINO, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Consiglio Nazionale delle Ricerche, Pisa, Italy;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC05
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FC06 Contributed Talk 15 min 09:50 AM - 10:05 AM
P435: HIGH ACCURACY AB INITIO CALCULATION OF METAL QUADRUPOLE-COUPLING PARAMETERS
LAN CHENG, JOHN F. STANTON, Department of Chemistry, The University of Texas, Austin, TX, USA; JÜRGEN GAUSS, Institut für Physikalische Chemie, Universität Mainz, Mainz, Germany;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC06
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FC07 Contributed Talk 15 min 10:07 AM - 10:22 AM
P356: ELECTRONIC EXCITATIONS OF ALKALI-ALKALINE EARTH DIATOMIC MOLECULES - RESULTS FROM AB INITIO CALCULATIONS
JOHANN V. POTOTSCHNIG, GÜNTER KROIS, FLORIAN LACKNER, WOLFGANG E. ERNST, Institute of Experimental Physics, Graz University of Technology, Graz, Austria;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC07
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10:24 AM
INTERMISSION

FC08 Contributed Talk 15 min 10:39 AM - 10:54 AM
P194: CONICAL INTERSECTIONS BETWEEN VIBRATIONALLY ADIABATIC SURFACES IN METHANOL
MAHESH B. DAWADI, DAVID S. PERRY, Department of Chemistry, The University of Akron, Akron, OH, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC08
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FC09 Contributed Talk 15 min 10:56 AM - 11:11 AM
P68: NONADIABATIC PHOTO-PROCESS INVOLVING THE πσ* STATE IN INTRAMOLECULAR CHARGE TRANSFER: A CONCERTED SPECTROSCOPIC AND COMPUTATIONAL STUDY ON 4-(DIMETHYLAMINO)BENZETHYNE AND 4-(DIMETHYLAMINO)BENZONITRILE.
TAKASHIGE FUJIWARA, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA; JAVIER SEGARRA-MARTÍ, PEDRO B. COTO, Institut für Theoretische Physik Theoretische Festkörperphysik, Friedrich-Alexander-Universität, Erlangen-Nürnberg, Germany;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC09
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FC10 Contributed Talk 15 min 11:13 AM - 11:28 AM
P556: A COMPUTATIONAL TDDFT STUDY ON INTRAMOLECULAR CHARGE TRANSFER IN DI-TERT-BUTYLAMINOBENZONITRILES AND 2,4,6-TRICYANOANILINES.
TAKASHIGE FUJIWARA, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA; MAREK Z. ZGIERSKI, Steacie Laboratory, National Research Council of Canada, Ottawa, ON, Canada;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC10
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FC11 Contributed Talk 15 min 11:30 AM - 11:45 AM
P350: FULL DIMENSIONAL VIBRATIONAL CALCULATIONS FOR METHANE USING AN ACCURATE NEW AB INITIO BASED POTENTIAL ENERGY SURFACE
MOUMITA MAJUMDER, RICHARD DAWES, Department of Chemistry, Missouri University of Science and Technology, Rolla, MO, USA; XIAO-GANG WANG, TUCKER CARRINGTON, Department of Chemistry, Queen's University, Kingston, ON, Canada; JUN LI, HUA GUO, Chemistry, University of New Mexico, Albuquerque, NM, USA; SERGEI MANZHOS, Department of Mechanical Engineering, National University of Singapore, Singapore, China;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.FC11
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