TK. Theory and Computation

Tuesday, 2016-06-21, 01:30 PM
Burrill Hall 140
SESSION CHAIR: Jonathan Tennyson (University College London, London, United Kingdom)


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TK01 Contributed Talk 15 min 01:30 PM - 01:45 PM
P1836: IS WATSON'S "CHARGE-MODIFIED" REDUCED MASS ALWAYS BEST FOR DIATOMIC IONS ?
ROBERT J. LE ROY, Department of Chemistry, University of Waterloo, Waterloo, ON, Canada; NIKESH S. DATTANI, Graduate School of Science, Kyoto University, Kyoto, Japan;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK01
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TK02 Contributed Talk 15 min 01:47 PM - 02:02 PM
P2123: INELASTIC SCATTERING OF H+CO: INFLUENCE OF RENNER-TELLER COUPLING
STEVE ALEXANDRE NDENGUE, RICHARD DAWES, Department of Chemistry, Missouri University of Science and Technology, Rolla, MO, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK02
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TK03 Contributed Talk 10 min 02:04 PM - 02:14 PM
P1579: ROOM TEMPERATURE LINE LISTS FOR CO2 ISOTOPOLOGUES WITH AB INITIO COMPUTED INTENSITIES
EMIL J ZAK, JONATHAN TENNYSON, OLEG L. POLYANSKY, LORENZO LODI, Department of Physics and Astronomy, University College London, London, UK; NIKOLAY FEDOROVICH ZOBOV, Microwave Spectroscopy, Institute of Applied Physics, Nizhny Novgorod, Russia; SERGEY TASHKUN, VALERY PEREVALOV, Molecular Spectroscopy, V.E. Zuev Institute of Atmospheric Optics, Tomsk, Russia;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK03
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TK05 Contributed Talk 15 min 02:33 PM - 02:48 PM
P1588: THE EFFECT OF INTERMOLECULAR MODES ON THE XH-STRETCHING VIBRATIONS IN HYDROGEN BONDED COMPLEXES
KASPER MACKEPRANG, HENRIK G. KJAERGAARD, Department of Chemistry, University of Copenhagen, Copenhagen, Denmark;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK05
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TK06 Contributed Talk 10 min 02:50 PM - 03:00 PM
P1865: THEORETICAL ANALYSIS OF VCD SPECTRA OF α AND β L-FUCOPYRANOSIDE IN THE CH STRETCHING REGION
SOFIANE MOUSSI, OURIDA OUAMERALI, Laboratory lctcp, University USTHB, Algiers, Algeria;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK06
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03:02 PM
INTERMISSION

TK07 Contributed Talk 15 min 03:19 PM - 03:34 PM
P2046: FULL CI BENCHMARK POTENTIALS FOR THE 6e SYSTEM Li2 WITH A CBS EXTRAPOLATION FROM aug-cc-pCV5Z AND aug-cc-pCV6Z BASIS SETS USING FCIQMC AND DMRG
NIKESH S. DATTANI, Department of Chemistry, Kyoto University, Kyoto, Japan; SANDEEP SHARMA, ALI ALAVI, , Max Planck Institute for Solid State Research, Stuttgart, Germany;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK07
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TK08 Contributed Talk 15 min 03:36 PM - 03:51 PM
P2015: AN IMPROVED EMPIRICAL POTENTIAL FOR THE HIGHLY MULTI-REFERENCE SEXTUPLY BONDED TRANSITION METAL BENCHAMRK MOLECULE Cr2
NIKESH S. DATTANI, Department of Chemistry, Kyoto University, Kyoto, Japan; MICHAŁ TOMZA, , ICFO - Institut de Ciencies Fotoniques, Barcelona, Spain; GIOVANNI LI MANNI, , Max Planck Institute for Solid State Research, Stuttgart, Germany;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK08
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TK09 Contributed Talk 10 min 03:53 PM - 04:03 PM
P1869: VIBRONIC TRANSITIONS IN THE X-Sr SERIES (X=Li, Na, K, Rb): ON THE ACCURACY OF NUCLEAR WAVEFUNCTIONS DERIVED FROM QUANTUM CHEMISTRY
RALF MEYER, JOHANN V. POTOTSCHNIG, ANDREAS W. HAUSER, 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.2016.TK09
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TK10 Contributed Talk 15 min 04:05 PM - 04:20 PM
P1774: AB INITIO INVESTIGATIONS OF THE EXCITED ELECTRONIC STATES OF CaOCa
WAFAA M FAWZY, Department of Chemistry, Murray State University, Murray, KY, USA; MICHAEL HEAVEN, Department of Chemistry, Emory University, Atlanta, GA, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK10
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TK11 Contributed Talk 15 min 04:22 PM - 04:37 PM
P2111: AB INITIO CALCULATION OF NH3 SPECTRUM
OLEG L. POLYANSKY, Department of Physics and Astronomy, University College London, London, UK; ROMAN I. OVSYANNIKOV, ALEKSANDRA A. KYUBERIS, Microwave Spectroscopy, Institute of Applied Physics, Nizhny Novgorod, Russia; LORENZO LODI, JONATHAN TENNYSON, SERGEI N. YURCHENKO, ANDREY YACHMENEV, Department of Physics and Astronomy, University College London, London, UK; NIKOLAY FEDOROVICH ZOBOV, Microwave Spectroscopy, Institute of Applied Physics, Nizhny Novgorod, Russia;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK11
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TK12 Contributed Talk 15 min 04:39 PM - 04:54 PM
P1847: AB INITIO EXPLORATION OF THE POTENTIAL ENERGY SURFACE OF THE O2-SO2 OPEN-SHELL COMPLEX.
WAFAA M FAWZY, Department of Chemistry, Murray State University, Murray, KY, USA; JON T. HOUGEN, Sensor Science Division, National Institute of Standards and Technology, Gaithersburg, MD, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK12
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TK13 Contributed Talk 15 min 04:56 PM - 05:11 PM
P2106: APPLYING QUANTUM MONTE CARLO TO THE ELECTRONIC STRUCTURE PROBLEM
ANDREW D POWELL, RICHARD DAWES, Department of Chemistry, Missouri University of Science and Technology, Rolla, MO, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK13
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TK14 Contributed Talk 15 min 05:13 PM - 05:28 PM
P1574: CAN WE PREDICT QUANTUM YIELDS USING EXCITED STATE DENSITY FUNCTIONAL THEORY FOR NEW FAMILIES OF FLUORESCENT DYES?
ALEXANDER W. KOHN, ZHOU LIN, JAMES J. SHEPHERD, TROY VAN VOORHIS, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK14
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TK15 Contributed Talk 15 min 05:30 PM - 05:45 PM
P1825: INCORPORATION OF A ROVIBRATIONAL ANALYSIS OF OC-H2O INTO 6-D MORPHED POTENTIALS OF THE COMPLEX
LUIS A. RIVERA-RIVERA, SEAN D. SPRINGER, BLAKE A. McELMURRY, Department of Chemistry, Texas A \& M University, College Station, TX, USA; IGOR I LEONOV, Microwave Spectroscopy, Institute of Applied Physics, Nizhny Novgorod, Russia; ROBERT R. LUCCHESE, JOHN W. BEVAN, Department of Chemistry, Texas A \& M University, College Station, TX, USA; L. H. COUDERT, LISA, CNRS, Universités Paris Est Créteil et Paris Diderot, Créteil, France;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2016.TK15
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