中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions
作者: Li Yong-Qing1, 2;  Zhao Jin-Feng1;  Zhang Yong-Jia1;  Chi Xiao-Lin1;  Ding Yong1;  Ma Feng-Cai1
关键词: quasi-classical trajectory method ;  stereodynamics ;  potential energy surface ;  product polarization
刊名: CHINESE PHYSICS B
发表日期: 2014-12-01
DOI: 10.1088/1674-1056/23/12/123401
卷: 23, 期:12
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Multidisciplinary
研究领域[WOS]: Physics
英文摘要: The effects of isotopic variants on stereodynamic properties for the title reactions have been investigated using a quasi-classical trajectory method based on the first excited state NH2(1(2)A') potential energy surface [Li Y Q and Varandas A J C 2010 J. Phys. Chem. A 114 9644]. The forward-backward symmetry scattering of the differential cross section can be observed, which demonstrates that all these reactions follow the insertion mechanism. Three angle distribution functions P (theta(r)), P (phi(r)), and P (theta(r), phi(r)) with different collision energies and target molecules H-2/D-2/T-2 are calculated. It is shown that the product rotational angular momentum is not only aligned, but also oriented along the direction perpendicular to the scattering plane. The title reaction is mainly governed by the "in-plane" mechanism through the calculated distribution function P (theta(r), phi(r)). The observable influences on the rotational polarization of the product by the isotopic substitution of H/D/T can be demonstrated.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  CLASSICAL TRAJECTORY CALCULATIONS ;  PRODUCT ROTATIONAL POLARIZATION ;  INITIATED BIMOLECULAR REACTIONS ;  BASIS-SET LIMIT ;  N(D-2)+H-2 REACTION ;  CROSS-SECTIONS ;  WAVE-PACKET ;  STATE ;  DYNAMICS
语种: 英语
WOS记录号: WOS:000346698000022
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145489
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


作者单位: 1.Liaoning Univ, Dept Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Li Yong-Qing,Zhao Jin-Feng,Zhang Yong-Jia,et al. Theoretical study of stereodynamics for the N + H-2/D-2/T-2 reactions[J]. CHINESE PHYSICS B,2014,23(12).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li Yong-Qing]'s Articles
 [Zhao Jin-Feng]'s Articles
 [Zhang Yong-Jia]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li Yong-Qing]‘s Articles
 [Zhao Jin-Feng]‘s Articles
 [Zhang Yong-Jia]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace