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Mixed basis functions in molecular quantum mechanics

IV. The linear, equidistant system of four interacting hydrogen atoms

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Abstract

A series of calculations have been carried out for the linear system of four equidistant hydrogen atoms for an internuclear separation of 1.7 a.u. The configuration interaction technique was used, the orbital basis consisting of a mixed set of 1s Slater and floating spherical Gaussian functions. The results obtained are encouraging although the effects of unoptimized non-linear parameters are noticeable.

Zusammenfassung

Es wurde eine Reihe von Rechnungen für ein lineares System von vier äquidistanten Wasserstoffatomen (Kernabstand jeweils 1.7 a.u.) durchgeführt. Dabei benutzt man die Konfigurationswechselwirkungs-Technik, die Orbitalbasis bestand aus einem gemischten Satz von 1s Slater- und “floating” sphärischen Gauß-Orbitalen. Die Resultate sind ermutigend, obwohl die Effekte der nicht optimierten nichtlinearen Parameter merklich sind.

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Authors and Affiliations

  1. Department of Physical Chemistry, Cambridge, England

    G. B. Bacskay

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  1. G. B. Bacskay
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Bacskay, G.B. Mixed basis functions in molecular quantum mechanics. Theoret. Chim. Acta 26, 33–42 (1972). https://doi.org/10.1007/BF00527651

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  • DOI: https://doi.org/10.1007/BF00527651

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