Evaluation of Two-Center, Two-Electron Integrals.

Abstract

A new analytic framework was developed for evaluating two-electron integrals over two-center systems in which interelectronic distance (correlation) is explicitly incorporated into the wave function. All integrals required for computing matrix elements of any diatomic two-electron molecule were derived as analytic recursion relations. As a demonstration in molecular physics, the ground-state energy and equilibrium internuclear distance of the hydrogen molecule were computed within the Born-Oppenheimer approximation.