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Mixed basis functions in molecular quantum mechanics

II. A study of the H2 molecule

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Abstract

A series of calculations for the ground state of the H2 molecule are reported, using full configuration interaction method and a mixed orbital basis of 1s Slater and floating spherical Gaussian functions. The results obtained compare favourably with the results of previous H2 calculations using pure Slater type orbital bases.

Zusammenfassung

Es wird über eine Reihe von Rechnungen für den Grundzustand des H2-Moleküls berichtet, bei denen eine Methode mit vollständiger Konfigurationswechselwirkung und eine gemischte Orbitalbasis aus 1s Slater- und “floating” spherischen Gauß-Orbitalen benutzt wird. Man erhält Resultate, die mit Ergebnissen von Rechnungen an H2 mit Hilfe von Orbitalbasen reinen Slater-Typs vergleichbar sind.

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Authors and Affiliations

  1. Department of Physical Chemistry, Cambridge, England

    G. B. Bacskay & J. W. Linnett

Authors
  1. G. B. Bacskay
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  2. J. W. Linnett
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Bacskay, G.B., Linnett, J.W. Mixed basis functions in molecular quantum mechanics. Theoret. Chim. Acta 26, 15–21 (1972). https://doi.org/10.1007/BF00527649

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  • DOI: https://doi.org/10.1007/BF00527649

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