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.

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

TARRONI, RICCARDO
2009

Abstract

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.
S. Carter; A. R. Sharma; J. M. Bowman; P. Rosmus; R. Tarroni
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11585/81198
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