Adam, AY;
Jensen, P;
Yachmenev, A;
Yurchenko, SN;
(2019)
Nonresonant Raman spectra of the methyl radical ¹²CH₃ simulated in variational calculations.
Journal of Molecular Spectroscopy
, 362
pp. 77-83.
10.1016/j.jms.2019.06.005.
Preview |
Text
Yurchenko_Nonresonant Raman spectra of the methyl radical ¹²CH₃ simulated in variational calculations_VoR.pdf - Published Version Download (563kB) | Preview |
Abstract
We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (¹²CH₃) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH₃ and employ the accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, J. Mol. Spectrosc. 245, 126–140 (2007); A. Yachmenev and S. N. Yurchenko, J. Chem. Phys. 143, 014105 (2015)]. TROVE can be applied to arbitrary molecules of moderate size and we extend here its capabilities towards simulations of Raman spectra. The simulations for CH₃ are found to be in a good agreement with the available experimental data.
| Type: | Article |
|---|---|
| Title: | Nonresonant Raman spectra of the methyl radical ¹²CH₃ simulated in variational calculations |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.jms.2019.06.005 |
| Publisher version: | https://doi.org/10.1016/j.jms.2019.06.005 |
| Language: | English |
| Additional information: | © 2019 The Authors. Published by Elsevier Inc. This is an open access article under the CC BY license (http:// creativecommons.org/licenses/by/4.0/). |
| Keywords: | Raman spectra, Simulation, Variational calculations, Methyl radical, CH₃ |
| 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/10077686 |
Archive Staff Only
 |
View Item |
