%0 Journal Article
%A Adam, Ahmad Y.
%A Jensen, Per
%A Yachmenev, Andrey
%A Yurchenko, Sergei N.
%T Nonresonant Raman spectra of the methyl radical <sup>12</sup>CH<sub>3</sub> simulated in variational calculations
%J Journal of molecular spectroscopy
%V 362
%@ 0022-2852
%C Orlando, Fla.
%I Academic Press
%M PUBDB-2019-02575
%P 77 - 83
%D 2019
%Z © Elsevier Inc.
%X 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.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000476485700012
%R 10.1016/j.jms.2019.06.005
%U https://bib-pubdb1.desy.de/record/423471