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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
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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. |
Subject(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. |
Issue Date: | 2019-06-21 |
Publisher: | International Symposium on Molecular Spectroscopy |
Genre: | Conference Paper / Presentation |
Type: | Text |
Language: | English |
URI: | http://hdl.handle.net/2142/104510 |
DOI: | 10.15278/isms.2019.FF04 |
Rights Information: | Copyright 2019 Per Jensen |
Date Available in IDEALS: | 2019-07-15 2020-01-25 |