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

Cimas A; Rayon VM; Barrientoas C; Aschi M; Sordo JA; Largo A

Chemical Physics Letters, Vol.422, No.1-3, 276-281, 2006

DOI10.1016/j.cplett.2006.02.085 Export Citation

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

Cimas A, Rayon VM, Barrientoas C, Aschi M, Sordo JA, Largo A

A computational study of the reaction of CH2Cl radicals with N(D-2) atoms has been carried out. The most exothermic products result from elimination of either HCl or H-2, 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(S-4) + CH2Cl reaction should take place with no change in the spin angular momentum. (c) 2006 Elsevier B.V. All rights reserved.