摘要The reactivity O++T2→OT++T is studied by the quasiclassical trajectory method on the RODRIGO potential energy surface at the collision energies of 1.0, 1.3, 1.6 and 1.9 eV, respectively. The four polarization−dependent generalized differential cross sections (PDDCSs) (2π/σ)(dσ00 /dωt ), (2π/σ)(dσ20 /dωt ), (2π/σ)(dσ22+/dωt ) and (2π/σ)(dσ21− /dωt ) are calculated in the center-of-mass frame. Furthermore, the P(θr ) distribution describing the k–j′ correlation, the distribution of dihedral angle P(φr ) and the distribution of P(θr ,φr ), which describes the angular distribution of product rotational vectors in the form of polar plots in θr and φr are also investigated. The results demonstrate that the stereo-dynamical properties of the title reactivity are sensitive to collision energies.
Abstract：The reactivity O++T2→OT++T is studied by the quasiclassical trajectory method on the RODRIGO potential energy surface at the collision energies of 1.0, 1.3, 1.6 and 1.9 eV, respectively. The four polarization−dependent generalized differential cross sections (PDDCSs) (2π/σ)(dσ00 /dωt ), (2π/σ)(dσ20 /dωt ), (2π/σ)(dσ22+/dωt ) and (2π/σ)(dσ21− /dωt ) are calculated in the center-of-mass frame. Furthermore, the P(θr ) distribution describing the k–j′ correlation, the distribution of dihedral angle P(φr ) and the distribution of P(θr ,φr ), which describes the angular distribution of product rotational vectors in the form of polar plots in θr and φr are also investigated. The results demonstrate that the stereo-dynamical properties of the title reactivity are sensitive to collision energies.
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
引用本文:
CHEN Jia-Wu;LIU Xin-Guo**;SUN Hai-Zhu;ZHANG Qing-Gang
. Effect of Collision Energy on the Reactivity O++T2→OT++T by the Quasiclassical Trajectory Method[J]. 中国物理快报, 2011, 28(9): 93101-093101.
CHEN Jia-Wu, LIU Xin-Guo**, SUN Hai-Zhu, ZHANG Qing-Gang
. Effect of Collision Energy on the Reactivity O++T2→OT++T by the Quasiclassical Trajectory Method. Chin. Phys. Lett., 2011, 28(9): 93101-093101.
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