Theoretical study of stereodynamics for the O(1D) + D2→ OD + D reaction

摘要

A quasi-classical trajectory method (QCT) running on the 1A0 and 1A00 potential energy surfaces (PESs) given by Dobbyn and Knowles [A.J. Dobbyn, P.J. Knowles, Mol. Phys. 91 (1997) 1107] has been employed to study the dynamical stereochemistry of the chemical reaction O(1D) + D2?OD + D, especially the vector correlations between products and reagents. The results indicate that product rotational angular momentum j0 is not only aligned, but also oriented along the direction perpendicular to the scattering plane on both PESs, with different rotational polarization behaviors of product OD for the two PESs and for different collision energies. Calculations show that the alignment effect of products become weaker with an increase of the collision energy on the 1A0 PES but is not sensitive to the collision energy on the 1A00 PES. When the collision energy increases, the product OD mainly tends to the forward scattering on the 1A0 PES and displays a switch from the backward scattering to the forward one on the 1A00 PES. These differences are probably attributed to the different characteristics of the two PESs.