摘要We study the effect of the reagent vibration of the CD on the stereodynamics of the C+CD→C2 +D reaction by using the quasi−classical trajectory method at a collision energy of 2.306 kcal/mol on the potential energy surface of the 12A' state [Boggio−Pasqua et al. Mol. Phys. 98 (2000) 1925]. The vector correlation distributions p(θr) and the dihedral−angle distribution p(φr) as well as p(θr,φr) are calculated. In addition, two polarization-dependent generalized differential cross sections of the product are presented and discussed within a center-of-mass framework. The results show that the effect of reagent vibration can cause obviously different effects on the stereodynamics of the title reaction.
Abstract：We study the effect of the reagent vibration of the CD on the stereodynamics of the C+CD→C2 +D reaction by using the quasi−classical trajectory method at a collision energy of 2.306 kcal/mol on the potential energy surface of the 12A' state [Boggio−Pasqua et al. Mol. Phys. 98 (2000) 1925]. The vector correlation distributions p(θr) and the dihedral−angle distribution p(φr) as well as p(θr,φr) are calculated. In addition, two polarization-dependent generalized differential cross sections of the product are presented and discussed within a center-of-mass framework. The results show that the effect of reagent vibration can cause obviously different effects on the stereodynamics of the title reaction.
(Molecule transport characteristics; molecular dynamics; electronic structure of polymers)
引用本文:
XIE Ting-Xian;SHI Ying**
. Reagent Vibration Effect on the Stereodynamics for the C+CD→C2+D Reaction*[J]. 中国物理快报, 2011, 28(11): 113101-113101.
XIE Ting-Xian, SHI Ying**
. Reagent Vibration Effect on the Stereodynamics for the C+CD→C2+D Reaction*. Chin. Phys. Lett., 2011, 28(11): 113101-113101.
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