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Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.

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Title: Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.
Authors: Adam, Ahmad Y.1 (AUTHOR), Jensen, Per1 (AUTHOR) jensen@uni-wuppertal.de, Yachmenev, Andrey1 (AUTHOR), Yurchenko, Sergei N.1 (AUTHOR)
Source: Journal of Molecular Spectroscopy. Aug2019, Vol. 362, p77-83. 7p.
Subjects: Methyl radicals, Raman spectroscopy, Dipole moments, Potential energy, Raman effect
Abstract: • The program TROVE computes variationally rovibrational states of smaller molecules. • We have extended it to simulate nonresonant Raman spectra. • Input for the simulations are ab initio potential and polarizability surfaces. • Simulations for CH 3 are in good agreement with available experimental data. • The extended program provides new support for remote-sensing experiments. We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH 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. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
An: 137594990
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  Data: Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.
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  Data: <searchLink fieldCode="AR" term="%22Adam%2C+Ahmad+Y%2E%22">Adam, Ahmad Y.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Jensen%2C+Per%22">Jensen, Per</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> jensen@uni-wuppertal.de</i><br /><searchLink fieldCode="AR" term="%22Yachmenev%2C+Andrey%22">Yachmenev, Andrey</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yurchenko%2C+Sergei+N%2E%22">Yurchenko, Sergei N.</searchLink><relatesTo>1</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Molecular+Spectroscopy%22">Journal of Molecular Spectroscopy</searchLink>. Aug2019, Vol. 362, p77-83. 7p.
– Name: Subject
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  Data: <searchLink fieldCode="DE" term="%22Methyl+radicals%22">Methyl radicals</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+spectroscopy%22">Raman spectroscopy</searchLink><br /><searchLink fieldCode="DE" term="%22Dipole+moments%22">Dipole moments</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy%22">Potential energy</searchLink><br /><searchLink fieldCode="DE" term="%22Raman+effect%22">Raman effect</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: • The program TROVE computes variationally rovibrational states of smaller molecules. • We have extended it to simulate nonresonant Raman spectra. • Input for the simulations are ab initio potential and polarizability surfaces. • Simulations for CH 3 are in good agreement with available experimental data. • The extended program provides new support for remote-sensing experiments. We report first-principles variational simulation of the non-resonant Raman spectrum for the methyl radical (12CH 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. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Molecular Spectroscopy is the property of Academic Press Inc. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.jms.2019.06.005
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 7
        StartPage: 77
    Subjects:
      – SubjectFull: Methyl radicals
        Type: general
      – SubjectFull: Raman spectroscopy
        Type: general
      – SubjectFull: Dipole moments
        Type: general
      – SubjectFull: Potential energy
        Type: general
      – SubjectFull: Raman effect
        Type: general
    Titles:
      – TitleFull: Nonresonant Raman spectra of the methyl radical 12CH3 simulated in variational calculations.
        Type: main
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      – PersonEntity:
          Name:
            NameFull: Adam, Ahmad Y.
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            NameFull: Jensen, Per
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          Name:
            NameFull: Yachmenev, Andrey
      – PersonEntity:
          Name:
            NameFull: Yurchenko, Sergei N.
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          Dates:
            – D: 01
              M: 08
              Text: Aug2019
              Type: published
              Y: 2019
          Identifiers:
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              Value: 00222852
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              Value: 362
          Titles:
            – TitleFull: Journal of Molecular Spectroscopy
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