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Generalized quantum mechanical two-centre problems. IV. On the accuracy of simple LCAO approximations for H +2 states and the Eckart criterion

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Abstract

If x denotes an exact solution of the quantum mechanical two centre Coulomb problem, we optimize a normalized LCAO approximation Ψ by making the overlap S = (x¦Ψ) a maximum. In this context we study how a weight factor (r a r b )−1 in the definition of the inner product changes the approximation Ψ and the expectation value of electronic energy. Finally we compare the lower bound given by the Eckart criterion with the exact overlap. Results are reported for H +2 states 1sσg and 2pσu.

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Authors and Affiliations

  1. I. N. Stranski-Institute of Physical and Theoretical Chemistry, Technical University of Berlin, Ernst Reuter-Platz 7, D-1000, Berlin 10

    Klaus Helfrich

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  1. Klaus Helfrich
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Dedicated to Professor Hermann Hartmann on occasion of his 70th birthday on May 4th, 1984

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Helfrich, K. Generalized quantum mechanical two-centre problems. IV. On the accuracy of simple LCAO approximations for H +2 states and the Eckart criterion. Theoret. Chim. Acta 65, 449–454 (1984). https://doi.org/10.1007/BF00550840

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  • DOI: https://doi.org/10.1007/BF00550840

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