The potential energy surface of xenon dichloride

Abstract

Multireference configuration-interaction calculations with the Davidson size-consistency correction are used to calculate the potential energy surface of XeC12. The van der Waals complex is found to be the most stable species. The linear XeClz molecule is bound by 8.0 kcal/mol relative to the dissociated atoms, but is at least 38 kcal/mol less stable than the van der Waals complex. In addition, no stable triangular intermediate is found to exist at this level of calculation.