On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'.
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| Title: | On the 'Wolfsberg-Helmholz Conjecture' of 'Extended-Hückel Theory'. |
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| 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] |
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| Database: | Engineering Source |
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| 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] |
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| ISSN: | 00207608 |
| DOI: | 10.1002/qua.24362 |
