Quasiclassical trajectory study of the reaction C( 3P)+HI→CH(X 2Π) + I

Abstract

Three-dimensional quasiclassical trajectory calculations have been performed for the C( 3P) + HI/DI→CH (X 2Π)/CD (X 2Π) + I reactions by using LEPS potential energy surfaces. The experimental vibrational distribution of the product CH has been compared with the calculated one. It has been qualitatively suggested that the potential energy surface for the C + HI reaction is highly attractive, and that the smaller product vibrational energy disposal, 〈ƒ ν〉, relative to those of the reactions of Cl, F, and O with HI is due to secondary encounters on its surface. This conclusion has been also supported by the calculated isotope effect on the product vibrational energy disposal for the C + HI/DI reactions.