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

The product rotational polarization of the reaction Cl + C3H8 --> C3H7 + 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 C3H8, four polarization dependent generalized differential cross-sections (2pi/sigma)(dsigma(00)/domega(t)), (2pi/sigma)(dsigma(20)/domega(t)), (2pi/sigma)(dsigma(22+)/domega(t)) and (2pi/sigma)(dsigma(21-)/domega(t)) have been presented in the center of mass frame, respectively. The distribution of dihedral angle p(phi(r)), the distribution of angle between k and j', p(theta(r)), 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 different character of the abstraction of primary vs. secondary hydrogen atoms from C3H8 may be ascribed to that the different PESs and substituent site. The calculated results are in agreement with the experimental data. (C) 2004 Elsevier B.V. All rights reserved.