Files in this item

FilesDescriptionFormat

application/vnd.openxmlformats-officedocument.presentationml.presentation

application/vnd.openxmlformats-officedocument.presentationml.presentation1508370.pptx (767kB)
PresentationMicrosoft PowerPoint 2007

application/pdf

application/pdf4110.pdf (19kB)
AbstractPDF

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


This item appears in the following Collection(s)

Item Statistics