title: State-to-State Quantum Dynamics of Reactions O((3)P) + HD (v = 0-1, j = 0) → OH+D and OD+H: Reaction Mechanism and Vibrational Excitation.
abstract: Time-dependent quantum wave packet dynamics calculations have been performed in order to characterize the dynamics and mechanism of O((3)P) + HD (v = 0-1, j = 0) → OH+D and OD+H reactive collisions using the adiabatic potential energy surface by Rogers et al. [J. Phys. Chem. A 2000, 104, 2308] Special attention has been paid to the calculations and discussion of the state resolved integral and differential cross sections and the product state distributions. In addition, the intramolecular isotopic branching ratio has been determined. The results revealed that the OD + H is the favored product channel and the product OH has the same quantum number v as the reactant HD. For low collision energy, the product angular distributions concentrate in the backward region being consistent with a rebounding mechanism. In the case of higher collision energy, the stripping collisions with larger impact parameters tend to produce sideways and forward scatterings, especially for the HD vibrationally excited state. The cross section and intramolecular isotopic branching ratio are in agreement with the previous theoretical results. A cartoon depiction collision model is built and works well for our calculation results.
authors.affiliation: School of Physics and Electronics, Shandong Normal University , Jinan 250014, China.|State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , 457 Zhongshan Road, Dlian 116023, China.
authors.forename: Jing
authors.initials: J
authors.lastname: Zhang
authors.affiliation: School of Physics and Electronics, Shandong Normal University , Jinan 250014, China.
authors.forename: Shou-Bao
authors.initials: SB
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences , 457 Zhongshan Road, Dlian 116023, China.
authors.forename: Hui
authors.initials: H
authors.lastname: Wu
authors.affiliation: School of Physics and Electronics, Shandong Normal University , Jinan 250014, China.
authors.forename: Qing-Tian
authors.initials: QT
authors.lastname: Meng