Abstract
Due to the mathematical similarities between the Dymond-Rigby-Smith (DRS) function with the conventional Lennard-Jones (LJ) functions, modification to the LJ indices is made herein in order to approximate the DRS energy curve. It is herein shown that the LJ(9-6) potential approximates well the DRS curve for interatomic distance shorter than the equilibrium distance. For interatomic distance longer than the equilibrium distance, a pair of LJ indices, based on the equal mean stretching energy, was found to give very good agreement with the DRS curve. Modification to the conventional LJ functions for describing the DRS energy, rather than the replacement of the LJ potentials with DRF function, allows numerous computational chemistry softwares to quantify the DRS energy with minimal hard-coding of their algorithms.
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