Theoretical study of the stereodynamics of the reaction Cl+C3H8→C3H7+HCl

Abstract

The product rotational polarization of the reaction Cl + C 3 H 8 → C 3 H 7 + HCl is calculated via the quasiclassical trajectory method based on extended London–Eyring–Polanyi–Sato potential energy surface (PES) at collision energies of 6.0, 7.4, and 8.0 kcal/mol. Compared the dynamics of Cl substituting the primary and secondary hydrogen of C 3 H 8 , four polarization dependent generalized differential cross-sections (2π/ σ )(d σ 00 /d ω t ), (2π/ σ )(d σ 20 /d ω t ), (2π/ σ )(d σ 22+ /d ω t ) and (2π/ σ )(d σ 21− /d ω t ) have been presented in the center of mass frame, respectively. The distribution of dihedral angle p ( ϕ r ), the distribution of angle between k and j ′, p ( θ r ), and the angular distribution of product rotational vectors in the form of polar plots in θ r and ϕ r are calculated as well. The different character of the abstraction of primary vs. secondary hydrogen atoms from C 3 H 8 may be ascribed to that the different PESs and substituent site. The calculated results are in agreement with the experimental data.