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[en] Using quasi-classical trajectory method, we have studied the dynamical properties of O(3p) + DCl→OD + Cl reaction on the 3A″ potential energy surface over the collision energy range of 14∼20 kcal/mol. The integral cross section increases with the increase of the collision energy. Strongly inverted vibrational distributions and dominated backward scattering of OD are observed. OD products show rotationally hot and vibrationally cold distributions. Little influence of the collision energy on the product rotational alignment is also found. (authors)
[en] Graphical abstract: The alignment/orientation of the product varies with different reagent ro-vibrational state. Highlights: ► Vibrational excitation plays a considerable role in the stereodynamics of the O(3P) + HCl → OH + Cl reaction. ► OH product is rotationally hot and vibrationally cold. ► The alignment/orientation degree varies with different reagent ro-vibrational state. - Abstract: We have carried out quasi-classical trajectory calculations for the title reaction. The effect of initial ro-vibratioanl state of HCl on the stereodynamics of O(3P) + HCl → OH + Cl reaction on 3A″ potential energy surface was investigated. Integral cross sections, product ro-vibrational state distributions, differential cross sections, and three angle distribution functions about the products alignment and orientation have been presented. The results manifest that the vibrational excitation has a larger influence on the total cross section, differential cross section, angle distributions (concerning the initial/final velocity vector, and the product rotational momentum vector) compared with the rotational excitation, and the phenomena are quite different with the increase of the vibrational and rotational quantum number. Also the products are vibrationally cold and rotationally hot.
[en] Highlights: • Competitive effects from different mechanisms are presented for the title reaction. • The isotopic effects between H + MgH and D + MgD reactions are studied. • This work is a good example for other roaming related system. The dynamics of the D + MgD reaction at low collision energies are conducted in quasi-classical trajectory method (QCT) on three reaction channels, namely nonreactive, D abstraction, and D exchange. Isotopic effects between D + MgD and H + MgH reactions are included mainly in the exchange channel involving both direct and roaming mechanisms. The integral cross sections (ICSs), differential cross sections (DCSs) and state distributions at collision energies ranging from 1 to 9 kcal/mol are presented to show the dynamics and isotopic effects. Important difference can be found in the ro-vibrational state distributions between MgD2 and MgH2 systems.