Home > Publications database > Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations > print

001     423471
005     20250716154038.0
024 7 _ |a 10.1016/j.jms.2019.06.005
|2 doi
024 7 _ |a 0022-2852
|2 ISSN
024 7 _ |a 1096-083X
|2 ISSN
024 7 _ |a 10.3204/PUBDB-2019-02575
|2 datacite_doi
024 7 _ |a altmetric:63363448
|2 altmetric
024 7 _ |a WOS:000476485700012
|2 WOS
024 7 _ |a openalex:W2951047848
|2 openalex
037 _ _ |a PUBDB-2019-02575
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Adam, Ahmad Y.
|b 0
245 _ _ |a Nonresonant Raman spectra of the methyl radical $^{12}$CH$_3$ simulated in variational calculations
260 _ _ |a Orlando, Fla.
|c 2019
|b Academic Press
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1580826711_10562
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
500 _ _ |a © Elsevier Inc.
520 _ _ |a 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.
536 _ _ |a 6211 - Extreme States of Matter: From Cold Ions to Hot Plasmas (POF3-621)
|0 G:(DE-HGF)POF3-6211
|c POF3-621
|f POF III
|x 0
588 _ _ |a Dataset connected to CrossRef
693 _ _ |0 EXP:(DE-MLZ)NOSPEC-20140101
|5 EXP:(DE-MLZ)NOSPEC-20140101
|e No specific instrument
|x 0
700 1 _ |a Jensen, Per
|0 P:(DE-HGF)0
|b 1
|e Corresponding author
700 1 _ |a Yachmenev, Andrey
|0 P:(DE-H253)PIP1031546
|b 2
|u desy
700 1 _ |a Yurchenko, Sergei N.
|b 3
773 _ _ |a 10.1016/j.jms.2019.06.005
|g Vol. 362, p. 77 - 83
|0 PERI:(DE-600)1469771-3
|p 77 - 83
|t Journal of molecular spectroscopy
|v 362
|y 2019
|x 0022-2852
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/teaser.gif
|y Restricted
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/teaser.gif?subformat=icon
|x icon
|y Restricted
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/teaser.jpg?subformat=icon-180
|x icon-180
|y Restricted
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/teaser.jpg?subformat=icon-700
|x icon-700
|y Restricted
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.pdf
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.pdf
|y Restricted
|z StatID:(DE-HGF)0599
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.gif?subformat=icon
|x icon
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.jpg?subformat=icon-1440
|x icon-1440
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.jpg?subformat=icon-180
|x icon-180
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.jpg?subformat=icon-640
|x icon-640
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/1-s2.0-S0022285219301006-main%281%29.pdf?subformat=pdfa
|x pdfa
|y Published on 2019-06-14. Available in OpenAccess from 2020-06-14.
|z StatID:(DE-HGF)0510
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.gif?subformat=icon
|x icon
|y Restricted
|z StatID:(DE-HGF)0599
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.jpg?subformat=icon-1440
|x icon-1440
|y Restricted
|z StatID:(DE-HGF)0599
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.jpg?subformat=icon-180
|x icon-180
|y Restricted
|z StatID:(DE-HGF)0599
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.jpg?subformat=icon-640
|x icon-640
|y Restricted
|z StatID:(DE-HGF)0599
856 4 _ |u https://bib-pubdb1.desy.de/record/423471/files/CH3_Adam_et_al_JMS_2019.pdf?subformat=pdfa
|x pdfa
|y Restricted
|z StatID:(DE-HGF)0599
909 C O |o oai:bib-pubdb1.desy.de:423471
|p openaire
|p open_access
|p VDB
|p driver
|p dnbdelivery
910 1 _ |a Deutsches Elektronen-Synchrotron
|0 I:(DE-588b)2008985-5
|k DESY
|b 2
|6 P:(DE-H253)PIP1031546
910 1 _ |a Centre for Free-Electron Laser Science
|0 I:(DE-H253)_CFEL-20120731
|k CFEL
|b 2
|6 P:(DE-H253)PIP1031546
913 1 _ |a DE-HGF
|b Forschungsbereich Materie
|l Von Materie zu Materialien und Leben
|1 G:(DE-HGF)POF3-620
|0 G:(DE-HGF)POF3-621
|2 G:(DE-HGF)POF3-600
|v In-house research on the structure, dynamics and function of matter
|9 G:(DE-HGF)POF3-6211
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
914 1 _ |y 2019
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0600
|2 StatID
|b Ebsco Academic Search
915 _ _ |a Embargoed OpenAccess
|0 StatID:(DE-HGF)0530
|2 StatID
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b J MOL SPECTROSC : 2017
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b ASC
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
915 _ _ |a Nationallizenz
|0 StatID:(DE-HGF)0420
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
915 _ _ |a No Authors Fulltext
|0 StatID:(DE-HGF)0550
|2 StatID
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
920 1 _ |0 I:(DE-H253)FS-CFEL-CMI-20220405
|k FS-CFEL-CMI
|l CFEL-CMI
|x 0
920 1 _ |0 I:(DE-H253)FS-CFEL-1-20120731
|k FS-CFEL-1
|l CFEL-Coherent X-Ray Imaging
|x 1
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a I:(DE-H253)FS-CFEL-CMI-20220405
980 _ _ |a I:(DE-H253)FS-CFEL-1-20120731
980 _ _ |a UNRESTRICTED
980 1 _ |a FullTexts

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21