Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations
Jensen, Per
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https://hdl.handle.net/2142/104510
Description
Title
Non-resonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations
Author(s)
Jensen, Per
Contributor(s)
Yurchenko, Sergei N.
Yachmenev, Andrey
Adam, Ahmad Y.
Issue Date
2019-06-21
Keyword(s)
Comparing theory and experiment
Abstract
We report first-principles variational simulation of the non-resonant Raman spectrum for methyl radical ($^{12}$CH$_3$) in the electronic ground state. Calculations are based on a high level \emph{ab initio} potential energy and polarizability tensor surfaces of CH$_3$ and employ accurate variational treatment of the ro-vibrational dynamics implemented in the general code TROVE [S. N. Yurchenko, W. Thiel, and P. Jensen, {\it J. Mol. Spectrosc.} {\bf 245}, 126--140 (2007); A. Yachmenev and S. N. Yurchenko, {\it J. Chem. Phys.} {\bf 143}, 014105 (2015)]. We extend the capabilities of TROVE towards simulations of the Raman spectra, which can in be applied to arbitrary molecule of moderate size. The simulations for CH$_3$ are found to be in a good agreement with the available experimental data.
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