A Comparison of the Stereodynamics Between C(D-1) + H-2 and C(D-1) + HD Reactions

作者：Kang, Lihua^*

来源：International Journal of Quantum Chemistry, 2011, 111(1): 117-122.

DOI：10.1002/qua.22399

• quasi-classical trajectory
• stereodynamics
• C(D-1) + H-2
• insertion reaction

The vector correlations between products and reagents for the reactions C(D-1) + H-2 and C(D-1) + 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(D-1) + 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.

• 出版日期2011-1
• 单位石河子大学