Reagent vibrational, rotational and isotopic effects on stereodynamics of the H plus OCl → OH plus Cl reaction

The quasi-classical trajectory method has been employed to investigate the initial vibrational and rotational effects of the title reaction on an improved ab initio potential energy surface for the 1(1)A' state. Meanwhile, isotopic effect has also been studied at collision energy of 19 kcal/mol. The product rotational alignment factor < P-2(j'center dot k)>, angular distributions of P(phi(r)), P(theta(r)) and the generalized polarization dependent differential cross-sections have been calculated. The-results show that the reagent vibrational excitation generally strengthens the product alignment perpendicular to the reagent relative velocity vector k and affects the product scattering preference, and the rotational excitation has the same trend from j = 0 to 2 except for the higher excitation of j = 3. Further, the substitution of atom H with D leads to a stronger product alignment while changes some stereodynamical properties subtly.