Title: Method of characteristic points for composite Rydberg interatomic potential

Authors: T. Malange; S.A. Surulere; M.Y. Shatalov; A.C. Mkolesia

Addresses: Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria, South Africa ' Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria, South Africa ' Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria, South Africa ' Deceased; formerly of: Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria, South Africa

Abstract: The interpolation function in Mathematica^® was used to identify the experimental datasets of copper atom as a potential energy curve. The characteristic points of the resulting energy curve were considered in three domains, each having five, four and two constraints respectively. The analytic forms of the extended-Rydberg potential (cubic, quartic and quadratic) were used for the curve fitting of the estimated parameters for the potential energy curve (PEC). The unknown parameters of each respective analytic form of the extended-Rydberg potentials were estimated using the minimisation of the formulated goal function. This was done by an effective one-dimensional search for the α_i-parameter (i = 1, . . . , 3). The results of the estimated values of the PEC using the experimental data values indicate that the method of characteristic points gave modestly good estimates for the characteristic points of the composite Rydberg interatomic potential.

Keywords: extended-Rydberg potential; composite potential; characteristic points; energy potentials; minimisation.

DOI: 10.1504/IJCSM.2023.133517

International Journal of Computing Science and Mathematics, 2023 Vol.18 No.1, pp.32 - 43

Received: 06 Jul 2020
Accepted: 08 Mar 2021
Published online: 19 Sep 2023 *

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