View in EDS

An ab Initio Investigationof Fluorobromo Carbene.

Saved in:
Bibliographic Details
Title: An ab Initio Investigationof Fluorobromo Carbene.
Authors: Sun, Erping1, Li, Rui1, Sun, Qixiang1, Wei, Changli1, Xu, Haifeng1, Yan, Bing1
Source: Journal of Physical Chemistry A. Oct2012, Vol. 116 Issue 42, p10435-10440. 6p.
Subjects: Carbenes, Halogenation, Molecular structure, Perturbation theory, Potential energy surfaces, Basis sets (Quantum mechanics)
Abstract: Fluorobromo carbene, an important halogenated carbenein the stratosphericozone depletion, has long been received considerable interest. However,the energy, structure, and dynamics of even the lowest excited stateshave not been well understood. In this paper, we performed a detailab initio study on CFBr using complete active space second-order perturbation(CASPT2) and multireference configuration interaction (MRCI) method.We investigated the effect of basis set on the CASPT2 results of theground X1A′ state and the first excited singletA1A″ state. The potential energy surface (PES) ofthe A1A″ state along C–Br bond distance wascarefully examined at CASPT2/cc-pV5Z level, by optimizing C–Fbond and F–C–Br angle at every C–Br bond lengthin contrast to fix them at the equilibrium values. On the basis ofthe PES, a reliable barrier height of the A1A″ statewas obtained from CASPT2 and MRCI+Q calculations with different basissets, considering the scalar relativistic effect, spin–orbitcoupling, and core–valence correlation. Finally, we carriedout the first theoretical study on higher excited state with energyup to 7 eV. The present calculated results were compared with previousexperimental and theoretical results where available. Our resultswill add some understanding and shed more light on the structure anddynamics of electronic states of CFBr radical. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Physical Chemistry A is the property of American Chemical Society 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.)
Database: Engineering Source
FullText Text:
  Availability: 0
Header DbId: egs
DbLabel: Engineering Source
An: 83993661
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: An ab Initio Investigationof Fluorobromo Carbene.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Sun%2C+Erping%22">Sun, Erping</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Li%2C+Rui%22">Li, Rui</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Sun%2C+Qixiang%22">Sun, Qixiang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Wei%2C+Changli%22">Wei, Changli</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Xu%2C+Haifeng%22">Xu, Haifeng</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Yan%2C+Bing%22">Yan, Bing</searchLink><relatesTo>1</relatesTo>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Journal+of+Physical+Chemistry+A%22">Journal of Physical Chemistry A</searchLink>. Oct2012, Vol. 116 Issue 42, p10435-10440. 6p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Carbenes%22">Carbenes</searchLink><br /><searchLink fieldCode="DE" term="%22Halogenation%22">Halogenation</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+structure%22">Molecular structure</searchLink><br /><searchLink fieldCode="DE" term="%22Perturbation+theory%22">Perturbation theory</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Basis+sets+%28Quantum+mechanics%29%22">Basis sets (Quantum mechanics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Fluorobromo carbene, an important halogenated carbenein the stratosphericozone depletion, has long been received considerable interest. However,the energy, structure, and dynamics of even the lowest excited stateshave not been well understood. In this paper, we performed a detailab initio study on CFBr using complete active space second-order perturbation(CASPT2) and multireference configuration interaction (MRCI) method.We investigated the effect of basis set on the CASPT2 results of theground X1A′ state and the first excited singletA1A″ state. The potential energy surface (PES) ofthe A1A″ state along C–Br bond distance wascarefully examined at CASPT2/cc-pV5Z level, by optimizing C–Fbond and F–C–Br angle at every C–Br bond lengthin contrast to fix them at the equilibrium values. On the basis ofthe PES, a reliable barrier height of the A1A″ statewas obtained from CASPT2 and MRCI+Q calculations with different basissets, considering the scalar relativistic effect, spin–orbitcoupling, and core–valence correlation. Finally, we carriedout the first theoretical study on higher excited state with energyup to 7 eV. The present calculated results were compared with previousexperimental and theoretical results where available. Our resultswill add some understanding and shed more light on the structure anddynamics of electronic states of CFBr radical. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Journal of Physical Chemistry A is the property of American Chemical Society 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.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=83993661
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/jp307921p
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 6
        StartPage: 10435
    Subjects:
      – SubjectFull: Carbenes
        Type: general
      – SubjectFull: Halogenation
        Type: general
      – SubjectFull: Molecular structure
        Type: general
      – SubjectFull: Perturbation theory
        Type: general
      – SubjectFull: Potential energy surfaces
        Type: general
      – SubjectFull: Basis sets (Quantum mechanics)
        Type: general
    Titles:
      – TitleFull: An ab Initio Investigationof Fluorobromo Carbene.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Sun, Erping
      – PersonEntity:
          Name:
            NameFull: Li, Rui
      – PersonEntity:
          Name:
            NameFull: Sun, Qixiang
      – PersonEntity:
          Name:
            NameFull: Wei, Changli
      – PersonEntity:
          Name:
            NameFull: Xu, Haifeng
      – PersonEntity:
          Name:
            NameFull: Yan, Bing
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 25
              M: 10
              Text: Oct2012
              Type: published
              Y: 2012
          Identifiers:
            – Type: issn-print
              Value: 10895639
          Numbering:
            – Type: volume
              Value: 116
            – Type: issue
              Value: 42
          Titles:
            – TitleFull: Journal of Physical Chemistry A
              Type: main
ResultId 1