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Ab initio SCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum

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Abstract

SCF-CI calculations have been used to study the intermolecular energy between two hydrogen molecules in four different geometrical configurations. The CI matrix was diagonalized using perturbation techniques. The importance of the perturbation expansion order upon the intermolecular energy could therefore be studied. The wave function includes all singly and doubly excited configurations. The natural orbitals have been determined and their relative importance on the intermolecular energy is considered.

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Authors and Affiliations

  1. Institut de Chimie, 1, Rue Blaise Pascal, F-67, Strasbourg, France

    Elise Kochanski & Melvyn H. Wood

  2. Institute of Theoretical Physics, University of Stockholm, Vanadisvägen 9, S-11346, Stockholm, Sweden

    Björn Roos & Per Siegbahn

Authors
  1. Elise Kochanski
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  2. Björn Roos
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  3. Per Siegbahn
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  4. Melvyn H. Wood
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Kochanski, E., Roos, B., Siegbahn, P. et al. Ab initio SCF-CI studies of the intermolecular interaction between two hydrogen molecules near the Van der Waals minimum. Theoret. Chim. Acta 32, 151–159 (1973). https://doi.org/10.1007/BF00528487

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  • DOI: https://doi.org/10.1007/BF00528487

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