Application of the Monte Carlo method to anharmonic force constant calculations: The anharmonic potential functions of some nonlinear symmetrical triatomic molecules

Abstract

The nonuniqueness of the solution of the quartic anharmonic potential function for some symmetrical nonlinear triatomic molecules is demonstrated using the empirical potential function of Pliva and a Monte Carlo estimation technique. A modification of the method to allow for a varying harmonic force field is introduced. The results obtained indicate that the method might be used as a basis for selection of physically acceptable solutions, with a possible extension to the determination of harmonic potential constants for more complex molecules.