Adam, AY;
Yachmenev, A;
Yurchenko, SN;
Jensen, P;
(2019)
Variationally Computed IR Line List for the Methyl Radical CH3.
Journal of Physical Chemistry A
, 123
(22)
pp. 4755-4763.
10.1021/acs.jpca.9b02919.
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Abstract
We present the first variational calculation of a hot-temperature ab initio line list for the CH3 radical. It is based on a high-level ab initio potential energy surface and dipole moment surface of CH3 in the ground electronic state. The ro-vibrational energy levels and Einstein A coefficients were calculated using the general-molecule variational approach implemented in the computer program TROVE. Vibrational energies and vibrational intensities are found to be in very good agreement with the available experimental data. The line list comprises 9 127 123 ro-vibrational states ( J ≤ 40) and 2 058 655 166 transitions, covering the wavenumber range up to 10 000 cm-1 and should be suitable for temperatures up to T = 1500 K.
| Type: | Article |
|---|---|
| Title: | Variationally Computed IR Line List for the Methyl Radical CH3 |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jpca.9b02919 |
| Publisher version: | http://doi.org/10.1021/acs.jpca.9b02919 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| 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/10074330 |
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