The knowledge of parameter estimation for interatomic potentials is useful in the computation of the vibrational structure of van der Waals molecules. 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. Numerical simulation of the systems using metal atoms yields complex conjugates eigenvalues at some initial point. Other approaches of solving the complex conjugates eigenvalues problem are discussed comprehensively.
Keywords: Interatomic potentials, Least squares, Potential parameters, Objective functions
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