Relationship and discrepancies between the Extended-Rydberg and the Generalized Buckingham potential energy functions

摘要

This paper relates the interatomic energy according to the Extended-Rydberg and the Generalized Buckingham potential functions by applying a Maclaurin series expansion on the latter and thereafter comparing it with the former. In so doing, the plotted curves of these two functions not only show equal curvature at the equilibrium state, but also reveal a discrepancy for the finite distortion. It is shown that, when equated at equilibrium, the Generalized Buckingham gives a lower energy in comparison to the Extended-Rydberg at finite bond compression and stretching. However, the energy difference diminishes when the interatomic distance exceeds twice that at equilibrium. Due to such discrepancies upon comparative normalization, it would be beneficial for computational chemists to select the appropriate potential function for the purpose of conservative molecular modeling. .