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Polynomial Forms of Typical Interatomic Potential Functions

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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.

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  1. Faculty of Engineering, Nanoscience and Nanotechnology Initiative, National University of Singapore, S 117576, Republic of Singapore

    Teik-Cheng Lim

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  1. Teik-Cheng Lim
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Lim, TC. Polynomial Forms of Typical Interatomic Potential Functions. J Math Chem 38, 495–501 (2005). https://doi.org/10.1007/s10910-004-6903-x

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  • DOI: https://doi.org/10.1007/s10910-004-6903-x

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