Definition of n-body repulsive potentials within the Heitler-London scheme for many-molecule systems
✍ Scribed by S. Baer
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 476 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
A prescription is given for the calculation of n-body repulsive potentials within a He&x-London scheme generalized to many-molecule systems. The expressions obtained for the potentials are correct to first order in the electron overlap integrals. In this approximation the n-body potential can be defined in dia_rrammatic terminology ;fs the sum of all linked diagrams depending on n molecular coordinates and consisting of certain matrix elements of Sin& electron and electron pair energy operutors and of electron overlap integrals. This definition leads directly to B closed form expression for the total energy, including all pairwise additive and non-additive interactions, of a lattice system of molecules.