Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

Carter, Stuart; Sharma, Amit R.; Bowman, Joel M.; Rosmus, Pavel; Tarroni, Riccardo

doi:10.1063/1.3266577

Title: Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

Journal Article · Wed Dec 09 00:00:00 EST 2009 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3266577· OSTI ID:1124180

Carter, Stuart ^[1]; Sharma, Amit R. ^[2]; Bowman, Joel M. ^[2]; Rosmus, Pavel ^[3]; Tarroni, Riccardo ^[4]

University of Reading 1 Department of Chemistry, , RG6 2AD, England
Emory University 2 Department of Chemistry, Cherry L. Emerson Center for Scientific Computation, , Atlanta, Georgia 30322, USA
Universite Marne la Vallee 3 Laboratoire de Chimie Theorique, , Champs sur Marne F-774250, France
Universita de Bologna 4 Dipartimento di Chimica Fisica ed Inorganica, , Viale Risorgimento 4, Bologna 40136, Italy

We report rigorous calculations of rovibrational energies and dipole transition intensities for three molecules using a new version of the code MULTIMODE. The key features of this code which permit, for the first time, such calculations for moderately sized but otherwise general polyatomic molecules are briefly described. Calculations for the triatomic molecule BF₂ are done to validate the code. New calculations for H2CO and H₂CS are reported; these make use of semiempirical potentials but ab initio dipole moment surfaces. The new dipole surface for H₂CO is a full-dimensional fit to the dipole moment obtained with the coupled-cluster with single and double excitations and a perturbative treatment of triple excitations method with the augmented correlation consistent triple zeta basis set. Detailed comparisons are made with experimental results from a fit to relative data for H₂CS and absolute intensities from the HITRAN database for H₂CO.

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

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

DOE Contract Number:: FG02-07ER54914

OSTI ID:: 1124180

Report Number(s):: DOE-Emory-DE-FG02-07ER54914-03; 5-22145

Journal Information:: Journal of Chemical Physics, Vol. 131, Issue 22; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

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