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  A global ab initio dipole moment surface for methyl chloride

Owens, A., Yurchenko, S. N., Yachmenev, A., Tennyson, J., & Thiel, W. (2016). A global ab initio dipole moment surface for methyl chloride. Journal of Quantitative Spectroscopy and Radiative Transfer, 184, 100-110. doi:10.1016/j.jqsrt.2016.06.037.

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 Creators:
Owens, Alec1, 2, Author              
Yurchenko, Sergei N.2, Author
Yachmenev, Andrey2, Author
Tennyson, Jonathan2, Author
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Department of Physics and Astronomy, University College London, Gower Street, WC1E6BT London, United Kingdom, ou_persistent22              

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Free keywords: Line-lists; Radiative transfer; Databases; HITRAN
 Abstract: A new dipole moment surface (DMS) for methyl chloride has been generated at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the DMS, a symmetry-adapted analytic representation in terms of nine vibrational coordinates has been developed and implemented. Variational calculations of the infrared spectrum of CH3Cl show good agreement with a range of experimental results. This includes vibrational transition moments, absolute line intensities of the ν1, ν4, ν5 and 3ν6 bands, and a rotation–vibration line list for both CH335Cl and CH337Cl including states up to J=85 and vibrational band origins up to 4400 cm−1. Across the spectrum band shape and structure are well reproduced and computed absolute line intensities are comparable with highly accurate experimental measurements for certain fundamental bands. We thus recommend the DMS for future use.

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Language(s): eng - English
 Dates: 2016-06-122016-05-042016-06-272016-07-042016-11
 Publication Status: Published in print
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1016/j.jqsrt.2016.06.037
 Degree: -

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Title: Journal of Quantitative Spectroscopy and Radiative Transfer
  Abbreviation : J. Quant. Spectrosc. Radiat. Transfer
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 184 Sequence Number: - Start / End Page: 100 - 110 Identifier: ISSN: 0022-4073
CoNE: https://pure.mpg.de/cone/journals/resource/954925417997