The theory of intermolecular forces - a survey of results

Hans Lischka

doi:10.1351/pac197951081627

The theory of intermolecular forces - a survey of results

Hans Lischka

Chemistry and Biochemistry

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Abstract

The applicability of ab initio SCF and correlation energy calculations for the computation of intermolecular forces is discussed. The total interaction energy is divided into individual contributions by means of perturbation theory. The 1/R expansion is used to discuss the importance of the dispersion energy in comparison to those terms which are already included at the Hartree-Fock level. The importance of a correct description of molecular properties like multipole moments and polarizability is stressed in connection with a reliable calculation of interaction energies. Several selected examples illustrate these general considerations.

Original language	English
Pages (from-to)	1627-1636
Number of pages	10
Journal	Pure and Applied Chemistry
Volume	51
Issue number	8
DOIs	https://doi.org/10.1351/pac197951081627
State	Published - Jan 1 1979

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abstract = "The applicability of ab initio SCF and correlation energy calculations for the computation of intermolecular forces is discussed. The total interaction energy is divided into individual contributions by means of perturbation theory. The 1/R expansion is used to discuss the importance of the dispersion energy in comparison to those terms which are already included at the Hartree-Fock level. The importance of a correct description of molecular properties like multipole moments and polarizability is stressed in connection with a reliable calculation of interaction energies. Several selected examples illustrate these general considerations.",

author = "Hans Lischka",

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N2 - The applicability of ab initio SCF and correlation energy calculations for the computation of intermolecular forces is discussed. The total interaction energy is divided into individual contributions by means of perturbation theory. The 1/R expansion is used to discuss the importance of the dispersion energy in comparison to those terms which are already included at the Hartree-Fock level. The importance of a correct description of molecular properties like multipole moments and polarizability is stressed in connection with a reliable calculation of interaction energies. Several selected examples illustrate these general considerations.

AB - The applicability of ab initio SCF and correlation energy calculations for the computation of intermolecular forces is discussed. The total interaction energy is divided into individual contributions by means of perturbation theory. The 1/R expansion is used to discuss the importance of the dispersion energy in comparison to those terms which are already included at the Hartree-Fock level. The importance of a correct description of molecular properties like multipole moments and polarizability is stressed in connection with a reliable calculation of interaction energies. Several selected examples illustrate these general considerations.

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The theory of intermolecular forces - a survey of results

Abstract

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