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Calculation of the force constants of molecules by means of the Hellmann-Feynman theorem

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Abstract

The force constants of the molecules LiH, BH, and H2O have been calculated by means of the Hellmann-Feynman theorem on the basis of the Hartree-Fock-Roothan wave functions in the one-determinant approximation. The results obtained have been compared with the results previously calculated on the basis of the same functions by means of the virial theorem.

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Authors and Affiliations

  1. Dnepropetrovsk Chemical Engineering Institute, USSR

    V. V. Rossikhin & V. P. Morozov

Authors
  1. V. V. Rossikhin
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  2. V. P. Morozov
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Rossikhin, V.V., Morozov, V.P. Calculation of the force constants of molecules by means of the Hellmann-Feynman theorem. Theor Exp Chem 5, 20–23 (1972). https://doi.org/10.1007/BF00525491

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  • DOI: https://doi.org/10.1007/BF00525491

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