View in EDS

All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo Carbene.

Saved in:
Bibliographic Details
Title: All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo Carbene.
Authors: Sun, Erping1, Lv, Hang1, Shi, Dandan1, Wei, Changli1, Xu, Haifeng1, Yan, Bing1
Source: Journal of Physical Chemistry A. Apr2014, Vol. 118 Issue 13, p2447-2452. 6p.
Subjects: Carbenes, Fluorine, Potential energy surfaces, Spin-orbit interactions, Electronic structure, Radicals (Chemistry)
Abstract: We present herein the first all-electronrelativistic internallycontracted multireference configuration interaction with Davidsoncorrection (icMRCI+Q) study on the low-lying states of fluoroiodocarbene, CFI, which contains the most electronegative element (fluorine)and the heavy halogen (iodine). The potential energy surface (PES)of the first excited singlet state (Ã1A″)of CFI was carefully examined along the C–I bond distance atthe icMRCI+Q/ANO-RCC level, while the other two geometric parameterswere optimized at every C–I bond length in contrast to fixingthem at the equilibrium values. A reliable barrier height of the Ã1A″ state was determined to be 625 cm–1by our high-level icMRCI+Q calculations with large ANO-RCC basisset and with inclusion of the spin–orbit coupling, core–valencecorrelation, and zero-point-energy. Finally, the electronic statesof CFI with vertical transition energy up to 6 eV were studied. Thecalculation presented here will provide more comprehensive resultsabout the structure and behavior of electronic states of CFI 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: 108565151
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo 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="%22Lv%2C+Hang%22">Lv, Hang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Shi%2C+Dandan%22">Shi, Dandan</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>. Apr2014, Vol. 118 Issue 13, p2447-2452. 6p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Carbenes%22">Carbenes</searchLink><br /><searchLink fieldCode="DE" term="%22Fluorine%22">Fluorine</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+energy+surfaces%22">Potential energy surfaces</searchLink><br /><searchLink fieldCode="DE" term="%22Spin-orbit+interactions%22">Spin-orbit interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Radicals+%28Chemistry%29%22">Radicals (Chemistry)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: We present herein the first all-electronrelativistic internallycontracted multireference configuration interaction with Davidsoncorrection (icMRCI+Q) study on the low-lying states of fluoroiodocarbene, CFI, which contains the most electronegative element (fluorine)and the heavy halogen (iodine). The potential energy surface (PES)of the first excited singlet state (Ã1A″)of CFI was carefully examined along the C–I bond distance atthe icMRCI+Q/ANO-RCC level, while the other two geometric parameterswere optimized at every C–I bond length in contrast to fixingthem at the equilibrium values. A reliable barrier height of the Ã1A″ state was determined to be 625 cm–1by our high-level icMRCI+Q calculations with large ANO-RCC basisset and with inclusion of the spin–orbit coupling, core–valencecorrelation, and zero-point-energy. Finally, the electronic statesof CFI with vertical transition energy up to 6 eV were studied. Thecalculation presented here will provide more comprehensive resultsabout the structure and behavior of electronic states of CFI 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=108565151
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1021/jp411967r
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 6
        StartPage: 2447
    Subjects:
      – SubjectFull: Carbenes
        Type: general
      – SubjectFull: Fluorine
        Type: general
      – SubjectFull: Potential energy surfaces
        Type: general
      – SubjectFull: Spin-orbit interactions
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Radicals (Chemistry)
        Type: general
    Titles:
      – TitleFull: All-ElectronRelativistic Multireference ConfigurationInteraction Investigation of Fluoroiodo Carbene.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Sun, Erping
      – PersonEntity:
          Name:
            NameFull: Lv, Hang
      – PersonEntity:
          Name:
            NameFull: Shi, Dandan
      – PersonEntity:
          Name:
            NameFull: Wei, Changli
      – PersonEntity:
          Name:
            NameFull: Xu, Haifeng
      – PersonEntity:
          Name:
            NameFull: Yan, Bing
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 03
              M: 04
              Text: Apr2014
              Type: published
              Y: 2014
          Identifiers:
            – Type: issn-print
              Value: 10895639
          Numbering:
            – Type: volume
              Value: 118
            – Type: issue
              Value: 13
          Titles:
            – TitleFull: Journal of Physical Chemistry A
              Type: main
ResultId 1