Improved long range relationship between parameters of the Morse and Rydberg potential functions
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Information on parameter relationships between different interatomic potential energy functions is useful when there is a functional mismatch between preferred parameters from one potential function and the adoption of another potential function in computational chemistry softwares. Previous attempts in relating parameters of different potential functions focus on equating the potential curves’ curvatures at the minimum well-depth, which are not accurate for large bond-stretching. In this paper, the long range error is minimized by imposing equal energy integral from equilibrium bond length to bond dissociation. Plotted results for the long range parameter relationship between the Morse and Rydberg potential energy functions reveal excellent agreement for long range interaction.
KeywordsBond-stretching Long range Parameter relations Morse Rydberg
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