Journal of Chemical Physics, Vol.109, No.13, 5446-5454, 1998
Product rotational polarization in the photoinitiated bimolecular reaction A+BC -> AB+C on attractive, mixed and repulsive surfaces
The product rotational polarization is reported using the quasiclassical trajectory method for the photoinitiated bimolecular reaction A+BC-->AB+C. The model takes the form of a 3D quasiclassical trajectory study of a hypothetical exothermic reaction employing combinations of (a): three different potential energy surfaces (attractive, mixed and repulsive), (b): three markedly different reagent mass combinations (H+HL, H+LL and H+HH, where L=1 amu and H=80 amu). Four PDDCSs (2 pi/sigma)(d sigma(00)/d omega(t)), (2 pi/sigma)(d sigma(20)/d omega(t)), (2 pi/sigma)(d sigma(22+)/d omega(t)), and (2 pi/sigma) (d sigma(21-)/d omega(t)) which are usually sensitive to many photoinitiated bimolecular reaction experiments are presented. Furthermore, the distribution of dihedral angle P(phi(r)) and the distribution of angle between K and J' P(theta(r)) are discussed. Moreover, the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) is calculated.