THEORETICAL STUDY OF THE STEREODYNAMICS OF THE N(4S) + D2 → ND + D REACTION ON THE DMBE SURFACE

Abstract

Utilizing the quasiclassical trajectory method, the product rotational polarization of the reaction N(4S) + D2 → ND + D has been calculated at different collision energies on the DMBE potential energy surface [Poveda LA et al., Phys Chem Chem Phys7:2867, 2005]. The distribution of the angle between k and j′, P(θr), the distribution of dihedral angle denoting k–k′–j′ correlation, P(ϕr), as well as the angular distribution of product rotational vectors in the form of polar plots P(θr, ϕr) are calculated. In addition, the four commonly used polarization-dependent differential cross sections, dσ00/dωt, dσ20/dωt, dσ22+/dωt, and dσ21-/dωt with ωt being the polar coordinates of the product velocity k′, are calculated in the center-of-mass frame. The effects of the collision energy on the product polarization are presented and discussed. In comparison with the result of Yu et al. [Yu YJ et al., Chin Phys B20:123402, 2011], significant isotope effects on the stereodynamics of N(4S) + D2(H2) → ND(H) + D(H) have also been revealed.