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Theoretical studies of product polarization and state distributions of the H+HCl reaction
Chen, MD; Han, KL; Lou, NQ
刊名CHEMICAL PHYSICS
2002-10-15
283期:3页:463-472
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]POTENTIAL-ENERGY SURFACE ; INITIATED BIMOLECULAR REACTIONS ; ANGULAR-MOMENTUM POLARIZATION ; VIBRATIONALLY EXCITED METHANE ; DIFFERENTIAL CROSS-SECTIONS ; DEPENDENT QUANTUM DYNAMICS ; CHLORINE ATOM REACTION ; EV COLLISION ENERGY ; ROTATIONAL POLARIZATION ; CHEMICAL-REACTIONS
英文摘要The angular momentum polarization and rotational state distributions of the H-2 and HCl products from the H + HCl reaction are calculated at a relative translational energy of 1.6 eV by using quasiclassical trajectories on two potential energy surfaces, one from G3 surface [T.C. Allison et al., J. Phys. Chem. 100 (1996) 13575], and the other from BW2 surface [W. Bian, H.-J. Werner, J. Chem. Phys. 112 (2000) 220]. Product rotational distributions obtained on the G3 potential energy surface (PES) are much closer to the experimental results (P.M. Aker et al., J. Chem. Phys. 90 (1989) 4795; J. Chem. Phys. 90 (1989) 4809) than the distributions calculated on the BW2 PES. The distributions of P(phi(r)) for the H-2 and HCl products obtained on the G3 PES are similar, whereas the rotational alignment effect of the H-2 product is stronger than that of the HCl product. In contrast to the polarization distributions obtained on the G3 PES, the rotational alignment effect of the two products calculated on the BW2 PES is similar. However, the abstraction reaction is dominated by out-of-plane mechanisms, while the exchange reaction is dominated by in-plane mechanisms. The significant difference of the product rotational polarization obtained on the G3 and BW2 PESs implies that the studies of the dynamical stereochemistry can provide a sensitive test for the accuracy of the PES. (C) 2002 Elsevier Science B.V. All rights reserved.
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WOS记录号WOS:000178648100006
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被引频次:72[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/83855
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Chen, MD,Han, KL,Lou, NQ. Theoretical studies of product polarization and state distributions of the H+HCl reaction[J]. CHEMICAL PHYSICS,2002,283(3):463-472.
APA Chen, MD,Han, KL,&Lou, NQ.(2002).Theoretical studies of product polarization and state distributions of the H+HCl reaction.CHEMICAL PHYSICS,283(3),463-472.
MLA Chen, MD,et al."Theoretical studies of product polarization and state distributions of the H+HCl reaction".CHEMICAL PHYSICS 283.3(2002):463-472.
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