Yurchenko, SN;
Tennyson, J;
Barber, RJ;
Thiel, W;
(2013)
Vibrational transition moments of CH4 from first principles.
Journal of Molecular Spectroscopy
, 291
69 - 76.
10.1016/j.jms.2013.05.014.
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Abstract
New nine-dimensional (9D), ab initio electric dipole moment surfaces (DMSs) of methane in its ground electronic state are presented. The DMSs are computed using an explicitly correlated coupled cluster CCSD(T)-F12 method in conjunction with an F12-optimized correlation consistent basis set of the TZ-family. A symmetrized molecular bond representation is used to parameterise these 9D DMSs in terms of sixth-order polynomials. Vibrational transition moments as well as band intensities for a large number of IR-active vibrational bands of 12CH4 are computed by vibrationally averaging the ab initio dipole moment components. The vibrational wavefunctions required for these averages are computed variationally using the program TROVE and a new ‘spectroscopic’ 12CH4 potential energy surface. The new DMSs will be used to produce a hot line list for 12CH4.
| Type: | Article |
|---|---|
| Title: | Vibrational transition moments of CH4 from first principles |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jms.2013.05.014 |
| Publisher version: | http://dx.doi.org/10.1016/j.jms.2013.05.014 |
| Language: | English |
| Additional information: | This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/3.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | Methane, Dipole moment, IR, Transition dipole, Vibration, Intensity |
| 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-pp.ucl.ac.uk/id/eprint/1385316 |
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