Abstract
A set of relationship is developed herein between parameters of the Extended-Rydberg and the 2-body portion of the Kaxiras–Pandey potential energy functions. Unlike previous method which relied on multi-derivatives, the approach herein adopts the series expansion approach in order to recast the 2-body part of the Kaxiras–Pandey potential into a form similar to the Extended-Rydberg function. Results plotted for eight pairs of diatoms reveal good correlation. The improved agreement, as evident from a narrower gap between two sets of potential functions, may well be attributed to the removal of simplifying assumptions that were invoked in the previous method. The present relationship, together with other recently developed parametric relations, will be used for the development of an interatomic potential function converter.
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Lim, TC. Application of Extended-Rydberg Parameters for Extracting the 2-Body Portion of Kaxiras–Pandey Function. J Math Chem 41, 135–142 (2007). https://doi.org/10.1007/s10910-006-9062-4
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DOI: https://doi.org/10.1007/s10910-006-9062-4