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 Zh. Vychisl. Mat. Mat. Fiz., 2019, Volume 59, Number 8, Page 1419 (Mi zvmmf10942)

A novel identification of the Extended-Rydberg potential energy function

S. A. Surulerea, M. Y. Shatalova, A. C. P. G. Mkolesiaa, J. O. Ehigieb

a Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria 0001, Republic of South Africa
b Department of Mathematics and Statistics, University of Lagos, Akoka 100213, Nigeria

Abstract: The Extended-Rydberg potential has wide applicability in determining the properties of diatomic molecules. In this paper, we estimate the Extended-Rydberg potential using a novel approach based on the objective least square functions of differential, integral-differential and integral approaches for the estimation of the potential. Interesting research results are obtained as the numerical differentiation (differential approach), integration (integral-differential and integral approach) are in agreement with the experimental data sets of gold atoms. It is a well-known fact that the more parameters a semiempirical interatomic potential has, the more flexible and accurate it is for experimental curve fitting but it takes longer computational time. We establish via CPU time the efficiency and novelty of our approach for the five-parameter Extended-Rydberg potential.

Key words: interatomic potentials, least squares, Murrell–Sorbie, objective least squares function.

DOI: https://doi.org/10.1134/S0044466919080155

English version:
Computational Mathematics and Mathematical Physics, 2019, 59:8, 1351–1360

Bibliographic databases:

Revised: 29.12.2018
Accepted:10.04.2019
Language:

Citation: S. A. Surulere, M. Y. Shatalov, A. C. P. G. Mkolesia, J. O. Ehigie, “A novel identification of the Extended-Rydberg potential energy function”, Zh. Vychisl. Mat. Mat. Fiz., 59:8 (2019), 1419; Comput. Math. Math. Phys., 59:8 (2019), 1351–1360

Citation in format AMSBIB
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