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

Utilizing the quasiclassical trajectory method, the product rotational polarization of the reaction N(S-4) + D-2 --> ND + D has been calculated at different collision energies on the DMBE potential energy surface [Poveda LA et al., Phys Chem Chem Phys 7: 2867, 2005]. The distribution of the angle between k and j', P(theta(r)), the distribution of dihedral angle denoting k-k'-j' correlation, P(theta(r)), as well as the angular distribution of product rotational vectors in the form of polar plots P(theta(r),phi(r)) are calculated. In addition, the four commonly used polarization-dependent differential cross sections, d sigma(00)/d omega(t), d sigma(20)/d omega(t), d sigma(22+)/d omega(t), and d sigma(21-)/d omega(t) with omega(t) 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 B 20: 123402, 2011], significant isotope effects on the stereodynamics of N(S-4) + D-2(H-2) --> ND(H) + D(H) have also been revealed.