Charge overlap effects for first-order molecule-molecule interactions, through high partial wave order, using the N2-N2interaction 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.