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Static second hyperpolarizability of twisted ethylene: A comprehensive computational study.

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Title: Static second hyperpolarizability of twisted ethylene: A comprehensive computational study.
Authors: Mondal, Avijit1, Hatua, Kaushik1, K. Nandi, Prasanta1
Source: Journal of Theoretical & Computational Chemistry. Dec2015, Vol. 14 Issue 8, p1. 13p.
Subjects: Ethylene, Multi-configurational self-consistent field method, Density functional theory, Biradicals, Electron configuration, Computational chemistry
Abstract: Twisted conformations of ethylene molecule have diradical character and the second hyperpolarizability of these conformations is best described by the multiconfigurational self consistence field theory (MCSCF) wave function. Present calculation indicates that unrestricted density functional theory (UDFT) predicts second hyperpolarizability which is qualitatively correct for the intermediate diradical region. However, for the two extremities, i.e. rear diradical region and near diradical region, the second hyperpolarizability obtained by UDFT methods differ significantly from the MRCISD result. The BHHLYP and LC-BLYP () results of are found to be in good agreement with the MRCISD result. Using the spin-projected UDFT methods almost similar results are obtained. The reasonably fair agreement between the calculated results of second hyperpolarizability obtained at the MRCISD and CASSCF(4,4) levels demonstrates that static electron correlation is the dominant feature of twisted ethylene. Twisted conformations of ethylene molecule possess diradical character. The LUNO occupation numbers obtained at UDFT levels are well descriptor of the diradical character. Excepting for the two extremities, i.e., rear and near diradical regions, the UBHHLYP and LC-UBLYP () results of the longitudinal component of second hyperpolarizability showed a fair agreement with the MRCISD results. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Theoretical & Computational Chemistry is the property of World Scientific Publishing Company 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
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  Data: Static second hyperpolarizability of twisted ethylene: A comprehensive computational study.
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  Data: <searchLink fieldCode="AR" term="%22Mondal%2C+Avijit%22">Mondal, Avijit</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Hatua%2C+Kaushik%22">Hatua, Kaushik</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22K%2E+Nandi%2C+Prasanta%22">K. Nandi, Prasanta</searchLink><relatesTo>1</relatesTo>
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  Data: <searchLink fieldCode="DE" term="%22Ethylene%22">Ethylene</searchLink><br /><searchLink fieldCode="DE" term="%22Multi-configurational+self-consistent+field+method%22">Multi-configurational self-consistent field method</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Biradicals%22">Biradicals</searchLink><br /><searchLink fieldCode="DE" term="%22Electron+configuration%22">Electron configuration</searchLink><br /><searchLink fieldCode="DE" term="%22Computational+chemistry%22">Computational chemistry</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Twisted conformations of ethylene molecule have diradical character and the second hyperpolarizability of these conformations is best described by the multiconfigurational self consistence field theory (MCSCF) wave function. Present calculation indicates that unrestricted density functional theory (UDFT) predicts second hyperpolarizability which is qualitatively correct for the intermediate diradical region. However, for the two extremities, i.e. rear diradical region and near diradical region, the second hyperpolarizability obtained by UDFT methods differ significantly from the MRCISD result. The BHHLYP and LC-BLYP () results of are found to be in good agreement with the MRCISD result. Using the spin-projected UDFT methods almost similar results are obtained. The reasonably fair agreement between the calculated results of second hyperpolarizability obtained at the MRCISD and CASSCF(4,4) levels demonstrates that static electron correlation is the dominant feature of twisted ethylene. Twisted conformations of ethylene molecule possess diradical character. The LUNO occupation numbers obtained at UDFT levels are well descriptor of the diradical character. Excepting for the two extremities, i.e., rear and near diradical regions, the UBHHLYP and LC-UBLYP () results of the longitudinal component of second hyperpolarizability showed a fair agreement with the MRCISD results. [ABSTRACT FROM AUTHOR]
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  Data: <i>Copyright of Journal of Theoretical & Computational Chemistry is the property of World Scientific Publishing Company 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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      – Type: doi
        Value: 10.1142/S0219633615500601
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      – Code: eng
        Text: English
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        PageCount: 13
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      – SubjectFull: Ethylene
        Type: general
      – SubjectFull: Multi-configurational self-consistent field method
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Biradicals
        Type: general
      – SubjectFull: Electron configuration
        Type: general
      – SubjectFull: Computational chemistry
        Type: general
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      – TitleFull: Static second hyperpolarizability of twisted ethylene: A comprehensive computational study.
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            NameFull: Mondal, Avijit
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            NameFull: Hatua, Kaushik
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            NameFull: K. Nandi, Prasanta
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            – D: 01
              M: 12
              Text: Dec2015
              Type: published
              Y: 2015
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