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Title: Connection among classical interatomic potential functions
Authors: Lim, T.-C. 
Keywords: Buckingham
interatomic potentials
parametric relationships
Issue Date: Jul-2004
Citation: Lim, T.-C. (2004-07). Connection among classical interatomic potential functions. Journal of Mathematical Chemistry 36 (3) : 261-269. ScholarBank@NUS Repository.
Abstract: The four classical interatomic pair potentials of Lennard-Jones [Proc. Roy. Soc. Lond. A 106 (1924) 463], Morse [Phys. Rev. 34 (1929) 57], Rydberg [Z. Phys. 73, (1931) 376] and Buckingham [Proc. Roy. Soc. Lond. A 168 (1938) 264] have been widely adopted in molecular force fields of computational chemistry softwares and also incorporated into 2-body potential energy description in many-body solid-state physics. This paper demonstrates how mathematical methods such as infinite series expansions can be used to connect parameters across these interatomic potential functions.
Source Title: Journal of Mathematical Chemistry
ISSN: 02599791
DOI: 10.1023/B:JOMC.0000044223.40611.00
Appears in Collections:Staff Publications

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