Direct ab initio molecular dynamics study of C ++H 2O

Abstract

An ab initio QCISD/6-31+G ∗ direct molecular dynamics (MD) study of the reaction of C + with water has been performed and the mechanism of reaction examined. Principal products are isoformyl cation, HOC +, and H atom. There are two main channels, direct `knock out' of a hydrogen, and via an intermediate, H 2OC +, The intermediate is one not previously proposed in either experimental or theoretical studies of the reaction. Most product HOC + molecules were found to be internally energetic enough to isomerize to formyl cation, HCO +.