We propose a two-step genetic algorithm (GA) to fit potential energy curves to both ab initio and spectroscopic data. In the first step, the GA is applied to fit only the ab initio points; the parameters of the potential so obtained are then used in the second-step GA optimization, where both ab initio and spectroscopic data are included in the fitting procedure. We have tested this methodology for the extended-Rydberg function, but it can be applied to other functions providing they are sufficiently flexible to fit the data. The results for NaLi and Ar2 diatomic molecules show that the present method provides an efficient way to obtain diatomic potentials with spectroscopic accuracy.
Subject
Evolutionary Optimization
Journal
Journal of Physics B: Atomic, Molecular & Optical Physics, Vol. 41, #8, June 2008
Cited by
Year 2015 : 1 citations
Energy and temperature dependent dissociation of the Na+ (benzene) 1, 2 clusters: Importance of anharmonicity
S Kolakkandy, AK Paul, S Pratihar… - The Journal of …, 2015 - scitation.aip.org
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