Calculating and Modeling the Exchange Energies of Homonuclear and Heteronuclear Alkali Dimers Based on the Surface Integral Method

Abstract

The exchange energies of all homonuclear and heteronuclear alkali dimers are calculated based on the surface integral method. These results are generally in good agreement with both ab initio calculations and experimental results where available. It is also shown that the exchange energies could be fitted by an analytical expression of AR(b) exp(-cR). b and c can be calculated by two simple formulas that are only related to the ionization energies of the constituent atoms. A is the only parameter in this expression. More interestingly, it is found that the parameter A for the heteronuclear dimers could be approximated by a combining rule.