Genetic algorithm for obtaining potential energy curve of diatomic molecules based on dispersed fluorescence spectra

Abstract

Abstract The method for reconstruction of an adiabatic potential energy curve from experimental dispersed fluorescence spectra has been developed. The novelty of the method relies on a unique approach of simultaneous use of $$bound \rightarrow bound$$ b o u n d → b o u n d and $$bound \rightarrow free$$ b o u n d → f r e e parts of the spectrum. The method is based on the Genetic Algorithm (GA) procedure and determines potential energy curve integrally, below and above the dissociation energy limit. The method was tested on the artificially generated reference spectrum as well as experimental spectrum of $$G0_u^+(\upsilon ^{\prime }=39) \rightarrow X0_g^+$$ G 0 u + ( υ ′ = 39 ) → X 0 g + transition in Hg $$_2$$ 2 . The tests show very good accuracy of simulation based on GA results with artificially generated reference spectrum as well as with the experimental one.