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 studies of product polarization and state distributions of the H+HCl reaction
作者: Chen, MD;  Han, KL;  Lou, NQ
刊名: CHEMICAL PHYSICS
发表日期: 2002-10-15
卷: 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
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.
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
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000178648100006
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83855
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: Download All
File Name/ File Size Content Type Version Access License
20029H597I16J5.pdf(283KB)----开放获取--View Download

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,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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Chen, MD]'s Articles
 [Han, KL]'s Articles
 [Lou, NQ]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Chen, MD]‘s Articles
 [Han, KL]‘s Articles
 [Lou, NQ]‘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 
文件名: 20029H597I16J5.pdf
格式: Adobe PDF
此文件暂不支持浏览
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