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

Carter, S., Sharma, A.R., Bowman, J.M., Rosmus, P. and Tarroni, R. (2009) Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE. Journal of Chemical Physics, 131 (22). 224106. ISSN 0021-9606

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To link to this item DOI: 10.1063/1.3266577

Abstract/Summary

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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:11087
Uncontrolled Keywords:ab initio calculations, boron compounds, coupled cluster calculations, molecular moments, organic compounds, perturbation theory, rotational-vibrational states , GROUND VIBRATIONAL-STATE, SELF-CONSISTENT FIELD, TRIATOMIC-MOLECULES, FORCE-FIELD, CONFIGURATION-INTERACTION, TRIPLE EXCITATIONS, VARIATIONAL METHOD, INFRARED-SPECTRUM, LINE POSITIONS, BASIS-SETS

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