Journal Article

PUBDB-2019-02575

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations

Adam, A. Y. ; Jensen, P. (Corresponding author) ; Yachmenev, A.CFEL*DESY* ; Yurchenko, S. N.

2019
Academic Press Orlando, Fla.

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Please use a persistent id in citations: doi:10.1016/j.jms.2019.06.005  doi:10.3204/PUBDB-2019-02575

Abstract: We 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.

Note: © Elsevier Inc.

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Contributing Institute(s):

1. CFEL-CMI (FS-CFEL-CMI)
2. CFEL-Coherent X-Ray Imaging (FS-CFEL-1)

Research Program(s):

1. 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621) (POF3-621)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2019

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; Nationallizenz ; No Authors Fulltext ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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Linked articles:

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dataset Adam, A. Y. ; Jensen, P. (Corresponding author)Extern* ; Yachmenev, A.Extern*DESY* ; Yurchenko, S. N.
Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations
Orlando, Fla. : Zenodo (2019) [10.5281/ZENODO.2606685]2019   BibTeX | EndNote: XML, Text | RIS

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