Abstract
The van der Waals forces for non-bonded interaction can be expressed either by the Exponential-6 or by the Lennard-Jones(m-n) potential functions, whereby m > n. Hitherto a relationship exists between the Exponential-6 and the Lennard-Jones(12-6) potential functions, with a scaling factor ξ = 13.772 at or near the equilibrium and ξ = 12.0 for long range interaction. This paper attempts to develop relationships between Exponential-6 and a more generalized Lennard-Jones(m-n). Analysis reveals that the relationship exists only when n = 6 and that two sets of scaling factors (as functions of index m) applies for the relationship between Exponential-6 and the Lennard-Jones(m-6), whereby m > 6.
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Lim, TC. Scaling Function Between the Exponential-6 and the Generalized Lennard-Jones Potential Functions. Journal of Mathematical Chemistry 33, 279–285 (2003). https://doi.org/10.1023/A:1024798909685
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DOI: https://doi.org/10.1023/A:1024798909685