Pauli–Rydberg–London Potential: An Accurate Pair Potential Function for Diatomic Systems

Abstract

Based on a molecular-orbital theory for H2(+), we have proposed and tested a pair potential function form for the diatomic systems. The new form has included the Pauli repulsive term, Rydberg potential, and London inverse-sixth-power energy, and is accurate at all relevant distances and simple enough for practical application in all-atom computer simulations. We find that an "approximate" universal reduced potential curve for strongly and weakly bound diatomic molecules may exist.