Charge overlap effects for first-order molecule-molecule interactions, through high partial wave order, using the N₂-N₂ interaction as a model

Abstract

Results are presented for the individual partial wave components of the first-order non-expanded Coulomb energy for the N₂-N₂ interaction as a function of intermolecular separation R, for 3·5 ˇ- R ˇ- 9·5a ₀ and for partial wave indices l _a and l _b corresponding to (l _a + l _b) ˇ- 8. These results permit the evaluation of the first-order Coulomb energy, its R ^-1 multipole expansion, and the charge overlap corrections to the multipole expansion, as a function of R, relative molecular configuration, and (l _a + l _b). Calculations of this type are used in a discussion of the relative importance of first-order charge overlap effects, and of the convergence of the partial wave calculations, as a function of R, configuration, and (l _a + l _b). The difficulties in obtaining reliable results for charge overlap, and related effects, are also discussed briefly.

Additional information

Notes on contributors

A.R. Allnatt

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.

William J. Meath

Associated with the Centre for Interdisciplinary Studies in Chemical Physics, University of Western Ontario.