DIABATIC ELECTRONIC MANIFOLD OF HN2(2A′) AND N + NH REACTION DYNAMICS ON ITS LOWEST ADIABAT

Abstract

A previously reported approach [J. Chem. Phys.97:867, (1997)] to back transform the diagonal adiabats into a 2 × 2 diabatic potential matrix has been utilized to generate a global multi-sheeted form for the title system. Global adiabatic dynamics calculations carried out on the new form using the quasi-classical trajectory method yield results that lie essentially within the statistical error of similar calculations performed on the best surface reported thus far for the title reaction. This makes it suitable for future adiabatic and nonadiabatic calculations carried out either using classical or quantum methods.