Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

Bowman, J. M.; Braams, B. J.; Carter, S.; Chen, C.; Czakó, G.; Fu, B.; Huang, X.; Kamarchik, E.; Sharma, A. R.; Shepler, B. C.; Wang, Y.; Xie, Z.

doi:10.1021/jz100626h

Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

Journal Article · Thu Jun 03 00:00:00 EDT 2010 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/jz100626h· OSTI ID:1124181

Bowman, J. M. ^[1]; Braams, B. J. ^[2]; Carter, S. ^[3]; Chen, C. ^[2]; Czakó, G. ^[2]; Fu, B. ^[2]; Huang, X. ^[4]; Kamarchik, E. ^[5]; Sharma, A. R. ^[2]; Shepler, B. C. ^[2]; Wang, Y. ^[2]; Xie, Z. ^[6]

Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322; Emory University
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322; Department of Chemistry, University of Reading, RG6 2AD England
SETI Institute, 515 North Whisman Road, Mountain View, California 94043
Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322; Department of Chemistry, University of Southern California, Los Angeles, California 90089
Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439

A published ab initio-based potential energy surface and newly constructed dipole moment surface of acetylene have been used to compute vibrational band intensities. The line intensity calculations employed the variational nuclear motion code WAVR4 for computation of wave functions and energy levels, and a newly developed code DIPOLE4 for computation of dipole transitions. Owing to the high computational cost of J>0 transitions using direct variational methods only J=0 and J=1 states and transitions have been computed variationally. The intensities of J>1 transitions were extrapolated from J=0 and J=1 using Honl-London coefficients. The resulting effective rotational constants B and transition intensities are compared with experimental data for the (3 nu(4)+nu(5)) combination band, the nu(3) and the nu(5) fundamental band. The prospects of using this procedure for extensive calculations of a hot line list, important for cool stars and extrasolar planets are discussed.

Research Organization:: Emory Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)

DOE Contract Number:: FG02-07ER54914

OSTI ID:: 1124181

Report Number(s):: DOE-Emory-DE-FG02-07ER54914-04; 5-22145

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 12 Vol. 1; ISSN 1948-7185

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes

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