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On the “Wolfsberg–Helmholz Conjecture” of “Extended-Hückel Theory”

Authors

  • Wolfhard H. G. Koch

    Corresponding author
    1. Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Av. Guelatao 66, Col. Ejercito de Oriente, Del. Iztapalapa, Mexico D.F. 09230, Mexico
    • Facultad de Estudios Superiores Zaragoza, Universidad Nacional Autónoma de México, Av. Guelatao 66, Col. Ejercito de Oriente, Del. Iztapalapa, Mexico D.F. 09230, Mexico
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  • This article is dedicated to Prof. Roald Hoffmann (Ithaca, New York), Prof. Friedrich Franz Seelig, Prof. Michael Hanack (Tübingen, Germany), and Dr. F.-W. E.

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.

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