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On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.

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Title: On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.
Authors: Koch, Wolfhard H. G.1 koch@puma2.zaragoza.unam.mx
Source: International Journal of Quantum Chemistry. May2013, Vol. 113 Issue 10, p1568-1572. 5p.
Subjects: Atomic orbitals, Matrices (Mathematics), Approximation theory, Integrals, Electrons
Abstract: After having reviewed some pioneer integral approximations closely related to Rüdenberg's expansions of one- and two-electron orbital products, we apply the previously described 'Implicit Multi-Center Integration' techniques on Roothaan's 'restricted' Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the well-known 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory,' which relates the various off-diagonal matrix elements of 'restricted' Fock-type to their corresponding diagonal counterparts. In this way, a 'nonempirical Extended-Hückel Theory' can be created. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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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  Data: On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.
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  Data: <searchLink fieldCode="JN" term="%22International+Journal+of+Quantum+Chemistry%22">International Journal of Quantum Chemistry</searchLink>. May2013, Vol. 113 Issue 10, p1568-1572. 5p.
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  Data: After having reviewed some pioneer integral approximations closely related to Rüdenberg's expansions of one- and two-electron orbital products, we apply the previously described 'Implicit Multi-Center Integration' techniques on Roothaan's 'restricted' Fock-matrix components over standard atomic orbital bases. The resulting compact forms are very similar to the well-known 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory,' which relates the various off-diagonal matrix elements of 'restricted' Fock-type to their corresponding diagonal counterparts. In this way, a 'nonempirical Extended-Hückel Theory' can be created. © 2012 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]
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  Label:
  Group: Ab
  Data: <i>Copyright of International Journal of Quantum Chemistry is the property of Wiley-Blackwell 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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        Value: 10.1002/qua.24362
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      – Code: eng
        Text: English
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        PageCount: 5
        StartPage: 1568
    Subjects:
      – SubjectFull: Atomic orbitals
        Type: general
      – SubjectFull: Matrices (Mathematics)
        Type: general
      – SubjectFull: Approximation theory
        Type: general
      – SubjectFull: Integrals
        Type: general
      – SubjectFull: Electrons
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      – TitleFull: On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.
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              Text: May2013
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