A Comparative Investigation of Complex Conjugate Eigenvalues of Generalized Morse and Classical Lennard-Jones Potential for Metal Atoms

Author(s): Samuel A. Surulere*, Michael Y. Shatalov, Andrew C.P.G. Mkolesia, Adejimi A. Adeniji

Journal Name: Nanoscience & Nanotechnology-Asia

Volume 10 , Issue 3 , 2020

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Graphical Abstract:


Background: The knowledge of parameter estimation for interatomic potentials is useful in the computation of the vibrational structure of van der Waals molecules.

Methods: On the estimation of the Generalized Morse and Classical Lennard-Jones potential energy functions, complex conjugates eigenvalues may be obtained. Different approaches can be used to solve this resulting problem. A method that uses the objective least squares function method to estimate parameters of the interatomic potentials is employed.

Results: Numerical simulation of the systems using metal atoms yields complex conjugates eigenvalues at some initial point.

Conclusion: Other approaches of solving the complex conjugates eigenvalues problem are discussed comprehensively.

Keywords: Interatomic potentials, least squares, potential parameters, objective functions, van der Waals molecule, conjugate.

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Article Details

Year: 2020
Page: [356 - 363]
Pages: 8
DOI: 10.2174/2210681209666190220125249
Price: $25

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