Ab initio molecular orbital calculations of potential energy surfaces for the N(S-4, D-2, P-2)+H-2 reactions

Potential energy surfaces for the N(S-4, D-2, P-2) + H-2 reactions have bee n calculated using the ab initio multireference configuration interaction m ethod. Two-dimensional surfaces were constructed for collinear and perpendi cular approaches of N + H-2 in order to understand the mechanisms of these reactions. The calculations predict that not only the lowest doublet surfac e but also the second lowest doublet surface contribute to the reaction dyn amics of N(D-2) + H-2 and that these two surfaces intersect with the lowest quartet surface of N(S-4) + H-2 in the intermediate regions. The mechanism of the quenching process for N(P-2) + H-2 is also discussed. (C) 2000 Else vier Science B.V. All rights reserved.