Theoretical study of isotope effects on the stereodynamics of H++HD and its isotopic variant D++HD

Abstract

The stereodynamics for H(+)+HD and its isotopic variant D(+)+HD were studied with a quasi-classical trajectory (QCT) method at a collision energy of 0.7 eV on the ground 1(1)A' potential energy surface (PES). The polarization-dependent differential cross-sections (PDDCSs) in the center-of-mass frame are presented here. Furthermore, the distribution of the angle between k and j', p(θ ( r )) and the distribution of the dihedral angle p(ϕ ( r )) were calculated and are discussed. The results indicate that isotopic substitution exerts substantial effects on the differential cross-section and the product's rotational polarization.