A computational study on the reaction of N(2D) atoms with CH2Cl radicals

A computational study of the reaction of CH2Cl radicals with N(2D) atoms has been carried out. The most exothermic products result from elimination of either HCl or H2, instead of elimination of either Cl or H. The preferred channel is predicted to be HCN + HCl. The analysis of the possible spin crossing between the triplet and singlet [CH2NCl] potential surfaces suggests that the N(4S) + CH2Cl reaction should take place with no change in the spin angular momentum.