Vector correlation in the H+D 2 reaction and its isotopic variants: isotope effect on stereodynamics

Abstract

The vector correlations in the H+D 2 reaction and its isotopic variants at a collision energy of 35.7 kcal/mol have been studied by using quasiclassical trajectories on two potential energy surfaces (PESs), one from BKMP2, and the other from LSTH. And the isotope effect on dynamical stereochemistry is discussed in detail. The calculations indicate that the distribution of the product angular momentum vector is sensitive to the mass factor. The agreement of the results calculated on both the LSTH and BKMP2 PESs probably implies that the product rotational polarization is mainly controlled by the saddle point properties on PES.