A simple model for state-specific diatomic dissociation

Abstract

Accurate quasiclassical trajectory (QCT) calculations have been performed recently to compute thermal state-specific dissociative cross sections for atom-diatom collisions at a specific temperature. However, these calculations require the generation of a realistic potential energy surface on which to propagate thousands of trajectories, making the QCT method an expensive alternative for parametric studies. In this paper we develop approximate expressions from which an entire set of state-specific dissociative rate coefficients (or thermal cross sections) for atom-diatom collisions may be computed efficiently. These expressions, which depend on the single parameter λ D , are based on a vibrational-rotational bias model for dissociation and are an extension of the vibrational bias models of previous workers