The calculation of dispersion energies by the variation method
- 1 October 1969
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 17 (4) , 381-386
- https://doi.org/10.1080/00268976900101161
Abstract
Variation perturbation calculations of the R -6 term in the long range expansion of the dispersion energy of two helium atoms are reported, based on S.C.F. and correlated wave functions of the helium atom. The various forms of the unperturbed hamiltonian are discussed. A simple first-order wave function built up from a Slater-type 2p orbital with optimized exponent on each helium atom is apparently sufficient to give quite accurate values for both the Hartree-Fock and correlated-atom dispersion energies.Keywords
This publication has 6 references indexed in Scilit:
- Effect of Overlap on Dispersion Energies near the van der Waals MinimumThe Journal of Chemical Physics, 1968
- New Methods for Calculating Long‐Range Intermolecular ForcesAdvances in Chemical Physics, 1967
- Approximations to Hartree—Fock Perturbation TheoryThe Journal of Chemical Physics, 1966
- Ab Initio Computations in Atoms and MoleculesIBM Journal of Research and Development, 1965
- Configuration Interaction in Simple Atomic SystemsPhysical Review B, 1961
- Molecular orbital perturbation theory II. Charge displacement and stabilization in conjugated moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955