Beyond Born-Mayer: Improved models for short-range repulsion in ab initio force fields

Mary J. Van Vleet, Alston J. Misquitta, Anthony J. Stone +1

Short-range repulsion within inter-molecular force fields is conventionally described by either Lennard-Jones ($A/r^{12}$) or Born-Mayer ($A\exp (-Br)$) forms. Despite their wid…