RC. Theory and Computation

Thursday, 2014-06-19, 08:30 AM
Chemical and Life Sciences B102
SESSION CHAIR: So Hirata (University of Illinois at Urbana-Champaign, Urbana, IL)


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RC01 Contributed Talk 15 min 08:30 AM - 08:45 AM
P469: SIMULTANEOUS EVALUATION OF MULTIPLE ROTATIONALLY EXCITED STATES OF FLOPPY MOLECULES USING DIFFUSION MONTE CARLO
ANNE B McCOY, JASON E. FORD, MELANIE L. MARLETT, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH, USA; ANDREW S. PETIT, Department of Chemistry, University of Pennsylvania, Philadelphia, PA, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC01
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RC02 Contributed Talk 15 min 08:47 AM - 09:02 AM
P319: NUMERICALLY EXACT CALCULATION OF ROVIBRATIONAL LEVELS OF ClH2O
XIAO-GANG WANG, TUCKER CARRINGTON, Department of Chemistry, Queen's University, Kingston, ON, Canada;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC02
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RC03 Contributed Talk 15 min 09:04 AM - 09:19 AM
P524: AUTOMATIC GENERATION OF ANALYTIC EQUATIONS FOR VIBRATIONAL AND ROVIBRATIONAL CONSTANTS FROM FOURTH-ORDER VIBRATIONAL PERTURBATION THEORY
DEVIN A. MATTHEWS, JUSTIN Z GONG, Department of Chemistry and Biochemistry, The University of Texas, Austin, TX, USA; JOHN F. STANTON, Department of Chemistry, The University of Texas, Austin, TX, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC03
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RC04 Contributed Talk 15 min 09:21 AM - 09:36 AM
P536: ROVIBRATIONAL CONSTANTS FROM FOURTH-ORDER PERTURBATION THEORY AND THE RELATIONSHIP TO THE CONTACT TRANSFORMATION APPROACH
DEVIN A. MATTHEWS, JUSTIN Z GONG, Department of Chemistry and Biochemistry, The University of Texas, Austin, TX, USA; JOHN F. STANTON, Department of Chemistry, The University of Texas, Austin, TX, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC04
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RC05 Contributed Talk 15 min 09:38 AM - 09:53 AM
P532: APPLICATION OF FOURTH ORDER VIBRATIONAL PERTURBATION THEORY WITH ANALYTIC HARTREE-FOCK FORCE FIELDS
JUSTIN Z GONG, DEVIN A. MATTHEWS, Department of Chemistry and Biochemistry, The University of Texas, Austin, TX, USA; JOHN F. STANTON, Department of Chemistry, The University of Texas, Austin, TX, USA;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC05
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RC06 Contributed Talk 10 min 09:55 AM - 10:05 AM
P393: ROTATIONAL SPECTRUM OF SO3 AND THEORETICAL EVIDENCE FOR THE FORMATION OF ROTATIONAL ENERGY LEVEL CLUSTERS IN ITS VIBRATIONAL GROUND STATE
DANIEL S UNDERWOOD, SERGEI N. YURCHENKO, JONATHAN TENNYSON, Department of Physics and Astronomy, University College London, London, UK; PER JENSEN, Faculty of Mathematics and Natural Sciences, University of Wuppertal, Wuppertal, Germany;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC06
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RC07 Contributed Talk 15 min 10:07 AM - 10:22 AM
P516: CONSISTENT ASSIGNMENT OF THE VIBRATIONS OF PARA DISUBSTITUTED BENZENE MOLECULES
ANNA ANDREJEVA, ALISON JASMIN LEE, TIM G. WRIGHT, School of Chemistry, University of Nottingham, Nottingham, United Kingdom;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC07
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10:24 AM
INTERMISSION

RC08 Contributed Talk 15 min 10:39 AM - 10:54 AM
P486: ANHARMONIC VIBRATIONAL SPECTROSCOPY ON METAL TRANSITION COMPLEXES
CAMILLE LATOUCHE, Scuola Normale Superiore, Scuola Normale Superiore, Pisa, Italy; JULIEN BLOINO, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Consiglio Nazionale delle Ricerche, Pisa, Italy; VINCENZO BARONE, Scuola Normale Superiore, Scuola Normale Superiore, Pisa, Italy;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC08
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RC09 Contributed Talk 15 min 10:56 AM - 11:11 AM
P152: FREE O-H ANHARMONIC STRETCHING MOTIONS IN H+(CH3OH)1−3 WITH/WITHOUT ATTACHED ARGON.
HSIAO-HAN CHUANG, JER-LAI KUO, KAITO TAKAHASHI, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei, Taiwan; ASUKA FUJII, Department of Chemistry, Tohoku University, Sendai, Japan;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC09
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RC10 Contributed Talk 15 min 11:13 AM - 11:28 AM
P263: UNFOLDING THE QUANTUM NATURE OF PROTON BOUND SYMMETRIC DIMERS OF (MeOH)2H+ AND (Me2O)2H+: A THEORETICAL STUDY
JAKE ACEDERA TAN, JER-LAI KUO, 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.RC10
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RC11 Contributed Talk 15 min 11:30 AM - 11:45 AM
P343: ANHARMONIC IR SPECTRA OF BIOMOLECULES: NUCLEOBASES AND THEIR OLIGOMERS
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; IVAN CARNIMEO, TERESA FORNARO, Scuola Normale Superiore, Scuola Normale Superiore, Pisa, Italy;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC11
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RC12 Contributed Talk 15 min 11:47 AM - 12:02 PM
P209: ACCURATE CHARACTERIZATION OF THE PEPTIDE LINKAGE IN THE GAS PHASE: A JOINT QUANTUM-CHEMICAL AND ROTATIONAL SPECTROSCOPY STUDY OF THE GLYCINE DIPEPTIDE ANALOGUE
CRISTINA PUZZARINI, Dep. Chemistry 'Giacomo Ciamician', University of Bologna, Bologna, Italy; MALGORZATA BICZYSKO, VINCENZO BARONE, Scuola Normale Superiore, Scuola Normale Superiore, Pisa, Italy; LAURA LARGO, ISABEL PEÑA, CARLOS CABEZAS, JOSÉ L. ALONSO, Departmento Química Física/ Grupo de Espectroscopía Molecular, Universidad de Valladolid, Valladolid, Spain;
IDEALS Archive
(Abstract PDF / Presentation File)
DOI:
https://dx.doi.org/10.15278/isms.2014.RC12
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