Analytical potentials for triatomic molecules from spectroscopic data

Abstract

A method is described for constructing analytical potentials for the ground states of stable triatomic species from spectroscopic data. The method leads to potentials which reproduce both the equilibrium and asymptotic properties of the molecule. Application of the method to H2O leads to a potential surface which agrees with known experimental and theoretical data. For example, the predicted reaction coordinate for the C 2v insertion of O(1D) into H2 is in good agreement with published calculations.