title: 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.
authors.forename: Jianing Colin
authors.initials: JC
authors.lastname: Xie
authors.forename: Tapas
authors.initials: T
authors.lastname: Kar
authors.forename: Rui-Hua
authors.initials: RH
authors.lastname: Xie