Refined relationship between extended Rydberg and generalized Morse functions for a special class of diatoms

Abstract

In line with the development of a potential function converter software numerous relationships among parameters of interatomic potentials have been established in recent years. In the recently developed relationship between the extended Rydberg and the generalized Morse parameters an excellent agreement was found for a 2 > 0 but an inaccurate one for a 2 < 0. To address the inaccuracy of the latter case a refined relationship is developed herein by recasting the generalized Morse potential in a form that more closely resembles the extended Rydberg function by using series approximation. Results show that for the special case of a 2 < 0 the refined relationships give better agreement as compared to the previously developed one. Consequently the developed relationship will be incorporated into the proposed potential function converter software. © Institute of Physics Academy of Sciences of Czech Republic 2006.