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

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.

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Zubkov, V.A. Interaction energy calculation scheme employing one-electron hamiltonian approximation for the evaluation of short-range interactions. Theoret. Chim. Acta 66, 295–310 (1984). https://doi.org/10.1007/BF00554786

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Key words

  • Intermolecular interactions
  • semiempirical methods
  • calculations of molecular dimers