Anisotropic intermolecular forces from hartree-fock plus damped dispersion (HFD) calculations application to Ar-HC1 and Ar-HF

C. Douketis, J. M. Hutson, B. J. Orr, G. Scoles

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79 Citations (Scopus)

Abstract

The semiempirical HFD model of intermolecular forces is extended to strongly anisotropic atom-diatom systems. A single-centre representation of the dispersion energy is found to be inadequate, and a method of partitioning dispersion forces between two centres of attraction is developed, based on the A tensor of the diatomic molecule. The method is tested on the systems Ar-HCl and Ar-HF, for which accurate data sensitive to the potential anisotropy are available, and gives promising results. The quality of the SCF potential used is crucial, and it appears that for Ar-HCl the results are limited by deficiencies in the SCF potentials available. For Ar-HF, the dispersion coefficients are not well known, and the HFD method provides a single-parameter functional form capable of reproducing all the available data.

Original languageEnglish
Pages (from-to)763-782
Number of pages20
JournalMolecular Physics
Volume52
Issue number4
DOIs
Publication statusPublished - 1984
Externally publishedYes

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