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Comparison of the variational and bound perturbation theories in dipole polarizability calculations of molecular complexes

  • Proceedings Of The 13th Seminar On Intermolecular Interactions And Conformations Of Molecules
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Abstract

For a model molecular complex, analytical expressions are obtained for the coefficients A3 and A6 of dipole polarizability expansion in a reciprocal power series of intermolecular distances in terms of the variational (VPT) and bound (BPT) Hartree-Fock perturbation theories. It is shown that A3(VPT)<A3(BPT), A6(VPT)<A6(BPT) for weak electron-electron interactions and A3(BPT)<A3(VPT), A6(BPT)<A6(VPT) for strong electron-electron interactions.

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Authors
  1. Yu. F. Pedash
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  2. A. Yu. Semenov
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Additional information

Scientific Research Institute of Chemistry, Kharkov State University. Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 535–540, May–June, 1998.

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Pedash, Y.F., Semenov, A.Y. Comparison of the variational and bound perturbation theories in dipole polarizability calculations of molecular complexes. J Struct Chem 39, 437–441 (1998). https://doi.org/10.1007/BF02873655

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  • DOI: https://doi.org/10.1007/BF02873655

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