Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/67798
Title: Scaling function between the Exponential-6 and the generalized Lennard-Jones potential functions
Authors: Lim, T.-C. 
Keywords: Exponential-6
Force field
Lennard-Jones
Molecular mechanics
Non-bonded
Potential function
Van der Waals
Issue Date: May-2003
Citation: Lim, T.-C. (2003-05). Scaling function between the Exponential-6 and the generalized Lennard-Jones potential functions. Journal of Mathematical Chemistry 33 (3-4) : 279-285. ScholarBank@NUS Repository.
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.
Source Title: Journal of Mathematical Chemistry
URI: http://scholarbank.nus.edu.sg/handle/10635/67798
ISSN: 02599791
Appears in Collections:Staff Publications

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