Extensive quasiclassical trajectory calculations using a valence bond diatomics-in-molecules potential energy surface indicate that in reactions of C(1 D) with HI the products CI + H should be slightly favoured over CH +I, the more exothermic products, at center-of-mass collision energies below ~ 2.5 eV. Above that energy, CH is the only diatomic product formed, but this high-energy CH product may dissociate upon subsequent collisions in a hot-atom experiment with a neon moderator. At the lower energies, nearly all the reactive collisions proceed via an insertion/decomposition mechanism. At higher energies, direct abstraction processes increase in importance.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry