Reactive molecular collision calculations

Abstract

Recent progress in reactive molecular collision calculations is reviewed. The following topics are discussed: classification of theories of reactive scattering, the accuracy of ab initio potential energy surface calculations, global and local methods for fitting ab initio potential energy surfaces in a form useful for scattering calculations, and recent developments in exact and approximate quantum, semiclassical and classical theories of chemical reactions. The reactions F + H2 → FH + H and X + F2 → XF + F (X = Mu, H, D, T) are discussed as examples of recent theoretical studies of exoergic chemical reactions.