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Journal of Mathematical Chemistry

, Volume 38, Issue 4, pp 495–501 | Cite as

Polynomial Forms of Typical Interatomic Potential Functions

  • Teik-Cheng Lim
Article

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.

Keywords

Binomial series interatomic potentials Maclaurin series polynomial functionals 

AMS subject classification

26C99 30B10 41A10 70F05 81V55 92E99 

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Copyright information

© Springer Science+Business Media, Inc. 2005

Authors and Affiliations

  1. 1.Faculty of Engineering, Nanoscience and Nanotechnology InitiativeNational University of SingaporeRepublic of Singapore

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