A quasiclassical trajectory study of product energy and angular distributions for the OH+D2 reaction

Product energy disposal, vibrational state populations, and angular distributions for the OH+D-2--> HOD+D reaction have been determined using the quasiclassical trajectory method with the recently developed WSLFH and OC potential energy surfaces (PES). The calculations agree well with recent crossed molecular beam experiments as well as reduced-dimensionality quantum methods. Angular distributions calculated using the WSLFH PES agree quantitatively with experiments, and the trends with increasing translational energy and vibrationally exciting reagents are presented. The measured average fractions of energy and HOD vibrational distributions are satisfactorily reproduced by both surfaces with slight differences between them. The new surfaces show a fair improvement over earlier potential surfaces, with the product HOD clearly exhibiting vibrational excitation in the nonspectator OD stretch mode. In addition, vibrational excitation of the reagent OH is converted completely to OH stretch in the product HOD. Product vibrational state distributions resulting from increases in reagent translational energy or vibrational excitation are presented as well, with a discussion of the differences. Analysis of such differences, along with the different predictions of earlier surfaces, can hopefully lead to a better understanding of reaction fundamentals. (C) 2001 American Institute of Physics.