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Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.

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Title: Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.
Authors: Adam, Ahmad Y.1 (AUTHOR), Jensen, Per1 (AUTHOR) jensen@uni-wuppertal.de, Yachmenev, Andrey1 (AUTHOR), Yurchenko, Sergei N.1 (AUTHOR)
Source: Journal of Molecular Spectroscopy. Aug2019, Vol. 362, p77-83. 7p.
Subjects: Methyl radicals, Raman spectroscopy, Dipole moments, Potential energy, Raman effect
Abstract: • The program TROVE computes variationally rovibrational states of smaller molecules. • We have extended it to simulate nonresonant Raman spectra. • Input for the simulations are ab initio potential and polarizability surfaces. • Simulations for CH 3 are in good agreement with available experimental data. • The extended program provides new support for remote-sensing experiments. We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH 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. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:• The program TROVE computes variationally rovibrational states of smaller molecules. • We have extended it to simulate nonresonant Raman spectra. • Input for the simulations are ab initio potential and polarizability surfaces. • Simulations for CH 3 are in good agreement with available experimental data. • The extended program provides new support for remote-sensing experiments. We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH 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. [ABSTRACT FROM AUTHOR]
ISSN:00222852
DOI:10.1016/j.jms.2019.06.005