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题名: Theoretical study of the stereodynamics of the reactions of D-+H-2 -> H-+HD and H-+D-2 -> D-+HD
作者: Li, Wen Liang;  Wang, Mei Shan;  Yang, Chuanlu;  Liu, Wenwang;  Sun, Chao;  Ren, Tingqi
关键词: stereodynamics of the reaction ;  quasi-classical trajectory theory ;  differential cross-section ;  vector relation
刊名: CHEMICAL PHYSICS
发表日期: 2007-08-16
DOI: 10.1016/j.chemphys.2007.06.041
卷: 337, 期:1-3, 页:93-98
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
英文摘要: The product rotational polarization of the ion-molecule reactions of D- + H-2 -> H- + HD and H- + D-2 -> D- + HD has been calculated by means of the quasi-classical trajectory method on a potential energy surface (PES) constructed by Panda and Sathyamurthy [J. Chem. Phys. 121, 9343 (2004)]. Comparing the dynamics of D- + H-2 -> H- + HD with H- + D-2 -> D- + HD, four polarization dependent generalized differential cross-sections (2 pi/sigma)(d sigma(00)/d omega(t)), (2 pi/sigma)(d sigma(20)/d omega(t)), (2 pi/sigma)(d sigma(22+)/d omega(t)), (2 pi/sigma)(d sigma(21-)/d omega(t)) have been presented in the center of mass frame, respectively. The distribution of dihedral angle p(phi(r)), the distribution of angle between k and j ', p(theta(r)), and the angular distribution of product rotational vectors in the form of polar plots in theta(r) and phi(r) are calculated as well. A pronounced isotopic effect is also revealed. It may be ascribed to the significant difference of the effective potential barrier height or the difference of the mass factor in the two reactions. (c) 2007 Elsevier B.V. All rights reserved.
关键词[WOS]: PRODUCT ROTATIONAL POLARIZATION ;  DEPENDENT WAVE-PACKET ;  INITIATED BIMOLECULAR REACTIONS ;  DIFFERENTIAL CROSS-SECTIONS ;  POTENTIAL-ENERGY SURFACES ;  CHEMICAL-REACTIONS ;  ISOTOPIC VARIANTS ;  QUANTUM DYNAMICS ;  COLLISIONS ;  SCATTERING
语种: 英语
WOS记录号: WOS:000249632400010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140548
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.LuDong Univ, Dept Phys, Yantai 264025, Shandong Prov, Peoples R China
2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li, Wen Liang,Wang, Mei Shan,Yang, Chuanlu,et al. Theoretical study of the stereodynamics of the reactions of D-+H-2 -> H-+HD and H-+D-2 -> D-+HD[J]. CHEMICAL PHYSICS,2007,337(1-3):93-98.
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