Journal of Chemical Physics, Vol.112, No.8, 3710-3716, 2000
Product rotational polarization: Stereodynamics of the reaction Cl(P-2(3/2))+CD4(v=0,j=0)-> DCl(v(')=0,j '=1)+CD3
The angular momentum polarization of the products of the reaction Cl(P-2(3/2))+CD4(v=0,j=0)--> DCl(v'=0,j'=1)+CD3 is calculated via the quasiclassical trajectory method (QCT) based on extended London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) at a collision energy of 0.28 eV (6.46 kcal/mol). In the stationary target frame (STF), the rotational alignment factor A(0)((2)stf) has been calculated. In the meantime, we also present four polarization dependent "generalized" differential cross sections (PDDCS) (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)) in the center of mass frame. Furthermore, the distribution of dihedral angle P(phi(r)), the distribution of angle between k' and J', P(theta(tr)), and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) are calculated as well. The calculated results are in good agreement with the experimental data. (C) 2000 American Institute of Physics. [S0021-9606(00)00107-0].
Keywords:DIFFERENTIAL-CROSS-SECTIONS;ANGULAR-MOMENTUM POLARIZATION;TRANSITION-STATE REGION;BIMOLECULAR REACTIONS;CHEMICAL-REACTIONS;CL+CH4->HCL+CH3 REACTION;STATISTICAL-THEORY;SCATTERING-ANGLE;ALIGNMENT;DYNAMICS