TY  - JOUR
AU  - Adam, Ahmad Y.
AU  - Jensen, Per
AU  - Yachmenev, Andrey
AU  - Yurchenko, Sergei N.
TI  - Nonresonant Raman spectra of the methyl radical <sup>12</sup>CH<sub>3</sub> simulated in variational calculations
JO  - Journal of molecular spectroscopy
VL  - 362
SN  - 0022-2852
CY  - Orlando, Fla.
PB  - Academic Press
M1  - PUBDB-2019-02575
SP  - 77 - 83
PY  - 2019
N1  - © Elsevier Inc.
AB  - We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (<sup>12</sup>CH<sub>3</sub>) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH<sub>3</sub> 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 CH<sub>3</sub> are found to be in a good agreement with the available experimental data.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000476485700012
DO  - DOI:10.1016/j.jms.2019.06.005
UR  - https://bib-pubdb1.desy.de/record/423471
ER  -