A reassessment of electron-gas density-functional calculations of short range repulsive potentials for rare gas atoms Original Research Article

The short range repulsive potential for all five homonuclear and ten heteronuclear rare gas atom dinners are calculated using a simple electron-gas density-functional method. The calculations are simplified by assuming exponential charge distributions for the interacting atoms and the additivity of undisturbed charge distributions. In these new calculations corrections are introduced to account for self-exchange and self-correlation. With these corrections the results are found to agree well with published first- order SCF calculations. The potentials for the heteronuclear dimers are shown to follow an earlier suggested semi-empirical combining rule based on charge overlap integrals.