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… (More)

Cite this paper

@article{Xie2014PauliRydbergLondonPA, title={Pauli-Rydberg-London potential: an accurate pair potential function for diatomic systems.}, author={Jianing Colin Xie and Tapas Kar and Rui-Hua Xie}, journal={Journal of nanoscience and nanotechnology}, year={2014}, volume={14 5}, pages={3993-4001} }