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Title: Polynomial forms of typical interatomic potential functions
Authors: Lim, T.-C. 
Keywords: Binomial series
Interatomic potentials
Maclaurin series
Polynomial functionals
Issue Date: Jul-2005
Citation: Lim, T.-C. (2005-07). Polynomial forms of typical interatomic potential functions. Journal of Mathematical Chemistry 38 (4) : 495-501. ScholarBank@NUS Repository.
Abstract: The use of polynomial functionals for describing two-body interactions in computational chemistry softwares has been surveyed and found to be prevalent. In this paper, Binomial and Maclaurin series expansions are used for expressing typical interatomic potential functions - such as Lennard-Jones, Morse, Rydberg and Buckingham potential - in a generic polynomial function, with the coefficients presented in a tabular format. Theoretical plots of these potential functions and their corresponding polynomial forms show increasing correlation with the order of polynomial, thereby validating the obtained polynomial's coefficients. Conversely, a polynomial functional obtained by curve-fitting of experimental data can be converted into Morse, Rydberg and Buckingham potentials by using the generated table. © 2005 Springer Science+Business Media, Inc.
Source Title: Journal of Mathematical Chemistry
ISSN: 02599791
DOI: 10.1007/s10910-004-6903-x
Appears in Collections:Staff Publications

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