Theoretica chimica acta

, Volume 66, Issue 5, pp 295–310 | Cite as

Interaction energy calculation scheme employing one-electron hamiltonian approximation for the evaluation of short-range interactions

  • Vladimir A. Zubkov
Article

Abstract

A semiempirical scheme for the calculation of intermolecular energy is presented. A distinctive feature of the scheme is the employment of the one-electron Hamiltonian approximation in EHT parametrization for the calculation of exchange repulsion and charge transfer energies. Electrostatic, induction and dispersion components are calculated according to known approximate formulas containing point multipole moments and bond polarizabilities. The proposed scheme is applied to the calculation of binding energies and equilibrium geometries of various molecular dimers.

Key words

Intermolecular interactions semiempirical methods calculations of molecular dimers 

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Copyright information

© Springer-Verlag 1984

Authors and Affiliations

  • Vladimir A. Zubkov
    • 1
  1. 1.Institute of Macromolecular Compounds of the Academy of Sciences of the USSRLeningradUSSR

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