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

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 BF(2) are done to validate the code. New calculations for H(2)CO and H(2)CS are reported; these make use of semiempirical potentials but ab initio dipole moment surfaces. The new dipole surface for H(2)CO 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 H(2)CS and absolute intensities from the HITRAN database for H(2)CO.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00693459
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Submitted on : Wednesday, May 2, 2012 - 4:55:48 PM
Last modification on : Thursday, May 20, 2021 - 3:16:25 AM

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S. Carter, A. R. Sharma, J. M. Bowman, P. Rosmus, R. Tarroni. Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (22), ⟨10.1063/1.3266577⟩. ⟨hal-00693459⟩

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