Quasi-classical Trajectory Study of C+CD→C2+D at Different Collision Energy

Abstract

Quasi-classical trajectory calculations have been employed to investigate the influence of collision energy on the stereodynamics of the title reaction C+CD→C 2 +D on the potential energy surface of the 1 2 A state developed by Boggio-Pasqua et al. [Mol. Phys. 98, 1925 (2000)]. The product angular distributions which reflect the vector correlation have been calculated. In addition, two polarization-dependent different cross-sections are also presented in the center-of-mass frame respectively. The results indicate that the product C 2 is sensitively affected by collision energy.

Theoretical prediction of energy dependence for D + BrO → DBr + O reaction: The rate constant and product rotational polarization

“…In recent decades, the A + BC → AB +C system has been paid a great deal of attention for its superiority in dealing with the stereodynamics, which characterizes the reagent and product molecular collisions. [1][2][3][4][5][6][7][8][9][10] As a prototype, the O + HBr and its isotopic variant reaction O + DBr have attracted considerable attention. [11][12][13][14][15][16] By employing a flow tube method, Brown et al [17] determined the rate constants of the O + HBr → OH + Br reaction with temperature ranging from 267 K to 430 K. In 1988, McKendrick et al [18] detected the OH product ro-vibrational state distributions by means of the laserphotolysis, which was consistent with the previous literatures.…”