van der Waals interaction potentials
- 1 March 1985
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 54 (4) , 787-798
- https://doi.org/10.1080/00268978500103161
Abstract
The ground state argon-argon interaction is calculated using the supermolecular approach. Electron correlation effects are described by means of the many-body perturbation theory. A systematic sequence of even-tempered basis sets is used in conjunction with the function counterpoise technique used as a test, rather than a correction, for basis set superposition. 65 per cent of the interaction energy associated with electron correlation effects is recovered. 47 per cent of the van der Waals minimum is calculated. The magnitude of remaining errors is discussed.Keywords
This publication has 16 references indexed in Scilit:
- Special invariance properties of [ N +1/ N ] Padé approximants in Rayleigh-Schrödinger perturbation theory II. Molecular interaction energiesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1982
- The Lennard-Jones lecture. Intermolecular bindingFaraday Discussions of the Chemical Society, 1982
- Many-body perturbation theory of moleculesPublished by Royal Society of Chemistry (RSC) ,1981
- Interaction energy between two ground-state helium atoms using many-body perturbation theoryPhysical Review A, 1980
- Second-order correlation energies of Mg and ArJournal of Physics B: Atomic and Molecular Physics, 1979
- Diagrammatic many-body perturbation expansion for atoms and molecules: III. Third-order ring energiesComputer Physics Communications, 1978
- Diagrammatic many-body perturbation expansion for atoms and molecules: II. Second-order and third-order ladder energiesComputer Physics Communications, 1978
- Diagrammatic many-body perturbation expansion for atoms and molecules: I. general organizationComputer Physics Communications, 1978
- Special invariance properties of the [ N +1/ N ] Padé approximants in Rayleigh-Schrödinger perturbation theoryProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1977
- The intermolecular pair potential of argonMolecular Physics, 1971