Please use this identifier to cite or link to this item:
https://scholarbank.nus.edu.sg/handle/10635/67798
DC Field | Value | |
---|---|---|
dc.title | Scaling function between the Exponential-6 and the generalized Lennard-Jones potential functions | |
dc.contributor.author | Lim, T.-C. | |
dc.date.accessioned | 2014-06-18T05:09:29Z | |
dc.date.available | 2014-06-18T05:09:29Z | |
dc.date.issued | 2003-05 | |
dc.identifier.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. | |
dc.identifier.issn | 02599791 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/67798 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1023/A:1024798909685 | |
dc.source | Scopus | |
dc.subject | Exponential-6 | |
dc.subject | Force field | |
dc.subject | Lennard-Jones | |
dc.subject | Molecular mechanics | |
dc.subject | Non-bonded | |
dc.subject | Potential function | |
dc.subject | Van der Waals | |
dc.type | Article | |
dc.contributor.department | DEAN'S OFFICE (ENGINEERING) | |
dc.description.sourcetitle | Journal of Mathematical Chemistry | |
dc.description.volume | 33 | |
dc.description.issue | 3-4 | |
dc.description.page | 279-285 | |
dc.identifier.isiut | 000184190900008 | |
Appears in Collections: | Staff Publications |
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