Direct ab initio molecular dynamics study of C++H2O: angular distribution of products and distribution of product kinetic energies

An extensive ab initio direct molecular dynamics simulation of the reaction of C+ colliding with water with a relative kinetic energy of 0.62 eV has been performed. Energy and gradient evaluations were done at the MP2/6-31+G* level. 579 trajectories comprised the study, enough to calculate a reliable distribution of product kinetic energies and product angular distribution. These were found to agree well with experiment, and this agreement supports the mechanistic conclusions drawn in a smaller previous study of the reaction.