Owens, A;
Yurchenko, SN;
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
pp. 100-110.
10.1016/j.jqsrt.2016.06.037.
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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 CH3 35Cl and CH3 37Cl 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. Keywords: Line-lists, Radiative transfer, Databases, HITRAN
| Type: | Article |
|---|---|
| Title: | A global ab initio dipole moment surface for methyl chloride |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jqsrt.2016.06.037 |
| Publisher version: | http://dx.doi.org/10.1016/j.jqsrt.2016.06.037 |
| Language: | English |
| Additional information: | © 2016. This manuscript version is published under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International licence (CC BY-NC-ND 4.0). This licence allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licences are available at http://creativecommons.org/licenses/by/4.0. Access may be initially restricted by the publisher. |
| Keywords: | Line-lists; Radiative transfer; Databases; HITRAN |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1507990 |
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