A comparison of the stereodynamics between C(~1D) H_2 and C(1D) HD reactions

摘要

The vector correlations between products and reagents for the reactions C(~1D) + H_2 and C(~1D) + HD at the collision energy of 16.0 kJ/mol have been studied by using the quasi-classical trajectories on an ab initio potential energy surface (Bussery-Honvault et al., J Chem Phys 2001, 115, 10701) of 1A' symmetry. The isotope effect on the product rotational polarization for the C(~1D) + H_2 and its isotopic reactions is discussed in detail. The calculated results have shown that the product CH mainly tends to backward-forward symmetric for both reactions. Also, the product rotational angular momentum vector j' is not only aligned but also preferentially oriented along the direction of the y-axis.