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|Title:||Polynomial forms of typical interatomic potential functions|
|Source:||Lim, T.-C. (2005-07). Polynomial forms of typical interatomic potential functions. Journal of Mathematical Chemistry 38 (4) : 495-501. ScholarBank@NUS Repository. https://doi.org/10.1007/s10910-004-6903-x|
|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|
|Appears in Collections:||Staff Publications|
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