TG. MINI-SYMPOSIUM: THEORY AND SPECTROSCOPY

TUESDAY, JUNE 18, 2013 - 1:30PM

Room: 170 MATH ANNEX

Chair: JOHN STANTON, The University of Texas at Austin, Austin, TX

TG01 INVITED TALK 30min1:30
DIABATIC VERSUS ADIABATIC CALCULATION OF TORSION-VIBRATION INTERACTIONS.

JON T. HOUGEN, Sensor Science Division, NIST, Gaithersburg, MD 20899-8441, USA.

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

TG02 15min2:05
AB INITIO AND MODEL-HAMILTONIAN STUDY OF THE TORSIONAL VARIATION OF THE THREE CH STRETCHING NORMAL MODES IN METHANOL .

LI-HONG XU, RONALD M. LEES, Centre for Laser, Atomic and Molecular Sciences (CLAMS), Physics Department, University of New Brunswick, 100 Tucker Park Road, Saint John, NB, Canada E2L 4L5; JON T. HOUGEN, Sensor Sciences Division, National Institute of Standards and Technology, Gaithersburg, MD 20899-8441.

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

TG03 15min2:22
EXTENDING DIFFUSION MONTE CARLO TO INTERNAL COORDINATES.

ANDREW S. PETIT AND ANNE B. MCCOY, Department of Chemistry and Biochemistry, The Ohio State University, Columbus, OH 43210.

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TG04 15min2:39
PATTERNS OF BROKEN PATTERNS.

R. W. FIELD, G. B. PARK, P. B. CHANGALA, J. H. BARABAN, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; J. F. STANTON, Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712; A. J. MERER, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1.

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

TG05 15min2:56
ISOMERIZATION, PERTURBATIONS, CALCULATIONS AND THE S1 STATE OF C2H2.

J. H. BARABAN, P. B. CHANGALA, J. R. P. BERK, R. W. FIELD, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; J. F. STANTON, Institute for Theoretical Chemistry, Departments of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712; A. J. MERER, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan. Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1.

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

TG06 15min3:13
REDUCED DIMENSION ROVIBRATIONAL VARIATIONAL CALCULATIONS OF THE S1 STATE OF C2H2.

P. B. CHANGALA, J. H. BARABAN, R. W. FIELD, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA; J. F. STANTON, Institute for Theoretical Chemistry, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, Texas 78712; A. J. MERER, Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan; .

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

TG07 15min3:30
LEAST SQUARES FITTING OF PERTURBED VIBRATIONAL POLYADS NEAR THE ISOMERIZATION BARRIER IN THE S1 STATE OF C2H2.

A. J. MERER, Department of Chemistry, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1 AND Institute of Atomic and Molecular Sciences, Academia Sinica, Taipei 10617, Taiwan.; J. H. BARABAN, P. B. CHANGALA AND R. W. FIELD, Department of Chemistry, Massachusetts Institute of Technology, Cambridge, MA 02139, USA.

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

INTERMISSION

TG08 15min4:00
COLLISIONAL LINE MIXING IN PARALLEL AND PERPENDICULAR BANDS OF LINEAR MOLECULES BY A NON-MARKOVIAN APPROACH.

JEANNA BULDYREVA, Institut UTINAM, UMR CNRS 6213, Université de Franche-Comté, 16 route de Gray, 25030 Besançon cedex, France.

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

TG09 15min4:17
TUNNELING AND TUNNELING SWITCHING DYNAMICS IN PHENOL AND ORTHO-D-PHENOL: FTIR SPECTROSCOPY WITH SYNCHROTRON RADIATION AND THEORY.

S. ALBERT, R PRENTNER, M. QUACK, PHYSICAL CHEMISTRY, ETH ZÜRICH, CH-8093 ZÜRICH, SWITZERLAND; PH. LERCH, SWISS LIGHT SOURCE, PAUL-SCHERRER-INSTITUTE, CH-5232 VILLIGEN, SWITZERLAND .

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

TG10 15min4:34
ANHARMONIC VIBRATIONAL MØLLER-PLESSET PERTURBATION THEORIES USING THE DYSON EQUATION.

MATTHEW R. HERMES AND SO HIRATA, Department of Chemistry, University of Illinois at Urbana-Champaign, Urbana, IL 61801.

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

TG11 15min4:51
PERTURBATIVE CORRECTIONS TO THE CALCULATED TRANSITION FREQUENCY AND OSCILLATOR STRENGTH OF THE HYDROGEN BONDED OH-OSCILLATOR IN THE DONOR WATER MOLECULE IN WATER DIMER.

KASPER MACKEPRANG, HENRIK G. KJAERGAARD, Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø; TEEMU SALMI, LAURI HALONEN, Laboratory of Physical Chemistry, Department of Chemistry, P.O. Box 55, A.I. Virtasen aukio 1, FI-00014, University of Helsinki, Helsinki, Finland.

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

TG12 15min5:08
VIBRATIONAL CONSTANTS FOR TRIATOMIC MOLECULES FROM FOURTH-ORDER PERTURBATION THEORY.

DEVIN A. MATTHEWS, JUSTIN Z. GONG AND JOHN F. STANTON, Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712.

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

TG13 15min5:25
ROTATIONAL AND ROVIBRATIONAL CONSTANTS FOR TRIATOMIC MOLECULES FROM FOURTH-ORDER PERTURBATION THEORY.

DEVIN A. MATTHEWS, JUSTIN Z. GONG AND JOHN F. STANTON, Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712.

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

TG14 15min5:42
APPLICATION OF FOURTH-ORDER VIBRATIONAL PERTURBATION THEORY TO SMALL MOLECULES.

JUSTIN Z. GONG, DEVIN A. MATTHEWS AND JOHN F. STANTON, Department of Chemistry and Biochemistry, Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, Texas 78712.

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

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