Simultaneous ab initio calculations of isoelectronic diatomic molecules

Abstract

Large gaussian basis sets are employed in simultaneous configuration interaction calculations for the ground states of isoelectronic diatomic molecules. The resulting potential energy curves for three members respectively of four different isoelectronic molecule sequences show the applicability of the method. Comparisons with available results of standard configuration interaction calculations for selected molecules are given. Using our method we often get lower upper bounds for the electronic energy, save computer time and treat physically totally different molecules simultaneously.