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题名: Product polarization and state distributions of the Cl+HD reaction
作者: Chen, MD;  Tang, BY;  Han, KL;  Lou, NQ
关键词: quasiclassical trajectory calculation ;  potential energy surface ;  product rotational alignment
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2002-08-01
卷: 15, 期:4, 页:247-254
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The dynamics of the Cl + HD reaction has been studied by means of quasiclassical trajectory calculations on both BW2 and G3 potential energy surfaces. The calculations show the product rotational alignment is sensitive to the potential energy surfaces and mass factors of reaction system. While the calculated product polarization on BW2 potential energy surface seems stronger than that on G3 potential energy surface for two products and the rotation of the DCl product is more strongly aligned in comparison with the HCl product in all cases. And also the calculations show the effect of the reagent rotational excitation on reactivity for both surfaces is significantly different. The initial rotational excitation has a positive influence on the reactivity for the Cl + HD reaction from calculations on the BW2 surface, while the effect of the reagent rotational excitation on reactivity is negative for G3 surface.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ROTATIONAL ANGULAR-MOMENTUM ;  DEPENDENT QUANTUM DYNAMICS ;  REACTION CROSS-SECTIONS ;  CHLORINE ATOM REACTION ;  RATE COEFFICIENTS ;  BIMOLECULAR REACTIONS ;  CHEMICAL-REACTIONS ;  SCATTERING-ANGLE ;  RATE CONSTANTS
语种: 英语
WOS记录号: WOS:000179285700002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139221
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Chen, MD,Tang, BY,Han, KL,et al. Product polarization and state distributions of the Cl+HD reaction[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2002,15(4):247-254.
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