EFFECT OF PENDULAR ORIENTATION ON THE REACTIVITY OF H- A QUASI-CLASSICAL TRAJECTORY STUDY(DCL )

The stereodynamics of the reaction of H + DCl yielding an exchange (D + HCl) and an abstraction (HD + Cl) channel has been investigated by t he quasiclassical trajectory method using the most accurate potential energy surface available. The calculations were carried out for condit ions that appear experimentally feasible; the corresponding calculated integral and differential cross sections differ significantly for dif ferent orientations of the external electric field with respect to the collision velocity vector. The results reveal that the exchange chann el is brought about by two collisional mechanisms, distinguished by th e direction along which the H atom approaches the DCl molecule. Such i nsight can only be gained from the study of collisions of oriented rea ctant molecules. (C) 1998 Elsevier Science B.V. All rights reserved.