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arXiv · 1808.05431

A global \textit{ab initio} dipole moment surface for methyl chloride

Alec Owens·Sergei N. Yurchenko·Andrey Yachmenev·Jonathan Tennyson·Walter Thiel
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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 CH$_3$Cl show good agreement with a range of experimental results. This includes vibrational transition moments, absolute line intensities of the $\nu_1$, $\nu_4$, $\nu_5$ and $3\nu_6$ bands, and a rotation-vibration line list for both CH$_{3}{}^{35}$Cl and CH$_{3}{}^{37}$Cl 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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Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev, Jonathan Tennyson, Walter Thiel. 2018-08-16. A global \textit{ab initio} dipole moment surface for methyl chloride. https://doi.org/10.1016/j.jqsrt.2016.06.037

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