Abstract
We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH3) in the electronic ground state. Calculations are based on a high level ab initio potential energy and dipole moment surfaces of CH3 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 CH3 are found to be in a good agreement with the available experimental data.
Highlights
In a recent publication [1] we reported the computation, by variational methods, of a so-called line list, i.e., a catalogue of absorption lines, valid up to temperatures of 1500 K for the methyl radical CH3 in the electronic ground state
The fundamental band associated with the ν1 mode, of A1 symmetry, is detectable as Raman transition only; it is forbidden in absorption and emission
We study here the symmetric C-H stretch mode, ν1(A1), of CH3 in the electronic ground state
Summary
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. Please note that during the production process errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain. Yurchenkoc aPhysikalische und Theoretische Chemie, Fakultat fur Mathematik und Naturwissenschaften, Bergische Universitat Wuppertal, D-42097 Wuppertal, Germany bCenter for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron DESY, Notkestraße 85, D-22607 Hamburg, Germany and Hamburg Center for Ultrafast Imaging, Universitat Hamburg, Luruper Chaussee 149, D-22761 Hamburg, Germany cDepartment of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
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