Please use this identifier to cite or link to this item: https://doi.org/10.1023/B:JOMC.0000004071.86802.e9
Title: Exact non-linear relationship between Exponential-6 and Lennard-Jones (12-6) potential functions
Authors: Lim, T.-C. 
Keywords: Correction factor
Exponential-6
Lennard-Jones
Potential function
Van der Waals
Issue Date: Nov-2003
Source: Lim, T.-C. (2003-11). Exact non-linear relationship between Exponential-6 and Lennard-Jones (12-6) potential functions. Journal of Mathematical Chemistry 34 (3-4) : 221-225. ScholarBank@NUS Repository. https://doi.org/10.1023/B:JOMC.0000004071.86802.e9
Abstract: The relationship between two of the most frequently adopted van der Waals potential functions - Exponential-6 and Lennard-Jones (12-6) - is shown to be faulty upon comparison of the repulsive terms. By using the Maclaurin's series expansions, an exact relationship between both the potential functions is obtained by means of a non-linear correction factor. A purely Exponential-6 form is recovered when the correction factor is taken at zeroth order, while a purely Lennard-Jones (12-6) form is attained as the order of the correction factor tends to infinity. For real van der Waals systems that are bounded by the Exponential-6 and Lennard-Jones (12-6) potential functions, a positive integer order of the correction factor may possibly provide good curve-fitting to experimental data.
Source Title: Journal of Mathematical Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/67764
ISSN: 02599791
DOI: 10.1023/B:JOMC.0000004071.86802.e9
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