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000423471 1001_ $$aAdam, Ahmad Y.$$b0
000423471 245__ $$aNonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations
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000423471 520__ $$aWe report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical ($^{12}$CH$_3$) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH$_3$ 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$_3$ are found to be in a good agreement with the available experimental data.
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000423471 7001_ $$aYurchenko, Sergei N.$$b3
000423471 773__ $$0PERI:(DE-600)1469771-3$$a10.1016/j.jms.2019.06.005$$gVol. 362, p. 77 - 83$$p77 - 83$$tJournal of molecular spectroscopy$$v362$$x0022-2852$$y2019
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