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Molecular electric polarizabilities

II. Static polarizabilities of diatomic molecules using 2-ζ quality EFV GTO basis set

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Abstract

The electric field variant (EFV) Gaussian basis sets of double-zeta (2-ζ) quality are used for the calculation of the electric dipole polarizabilities of diatomic molecules in the Hartree-Fock approximation. The explicit external electric field dependence of the GTO basis set, introduced according to the method described in Part I of this series, is shown to account for the major portion of the electric field induced deformation of the wavefunction. The Polarizabilities obtained in the present calculations are quite close to the best Hartree-Fock results. The deviations from near-Hartree-Fock values amount to 3–8 per cent for the parallel component and to 10–15 per cent for the perpendicular one. It was also shown that the same method leads simultaneously to a considerable improvement of the dipole moments.

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Authors and Affiliations

  1. Institute of Organic Chemistry, Polish Academy of Sciences, PL-00 961, Warsaw 42, Poland

    Andrzej J. Sadlej

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  1. Andrzej J. Sadlej
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Additional information

This research was supported by the Institute of Low Temperatures and Structure Research of the Polish Academy of Sciences.

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Sadlej, A.J. Molecular electric polarizabilities. Theoret. Chim. Acta 47, 205–216 (1978). https://doi.org/10.1007/BF00577162

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  • DOI: https://doi.org/10.1007/BF00577162

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