Direct ab initio classical trajectory calculations for the N(D-2)+CH4 insertion reaction

We have carried out a dynamics study on the N(D-2) + CH4 insertion reaction by running classical trajectories "on-the-fly" using ab initio molecular o rbital theory at the CASSCF(5,5)/cc-pVDZ level. The trajectory calculations were started from the transition-state geometry with the excess energy in the direction of the reaction coordinate. The trajectory calculations show that the CH3NH intermediate complex, which is formed via insertion of N(D-2 ) into the C-H bond, dissociates into CH3+NH within a very short time. It h as been found that a relatively large amount of the available energy is par titioned into the relative translational energy between CH3 and NH. (C) 199 9 Elsevier Science B.V. All rights reserved.