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: Quantum scattering calculation of the O(D-1) plus HBr reaction
作者: Tang, BY;  Tang, QK;  Chen, MD;  Han, KL;  Zhang, JZH
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-05-08
DOI: 10.1063/1.1689956
卷: 120, 期:18, 页:8537-8543
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: Three-dimensional time-dependent quantum wave packet calculation for the O(D-1) + HBr reaction has been carried out using an accurate ab initio global potential energy surface [K. A. Peterson, J. Chem. Phys. 113, 4598 (2000)]. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. The thermal rate constants are also computed, which are nearly independent on the temperature. The calculation results are discussed and compared to similar reaction with deep well. (C) 2004 American Institute of Physics.
关键词[WOS]: ABSORPTION CROSS-SECTIONS ;  DEPENDENT WAVE-PACKET ;  AB-INITIO ;  POTENTIAL-ENERGY ;  MECHANICAL CALCULATION ;  BROMINE CHEMISTRY ;  RATE CONSTANTS ;  NU(1) BAND ;  HOBR ;  SPECTRUM
语种: 英语
WOS记录号: WOS:000221298500025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139357
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.Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
4.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Tang, BY,Tang, QK,Chen, MD,et al. Quantum scattering calculation of the O(D-1) plus HBr reaction[J]. JOURNAL OF CHEMICAL PHYSICS,2004,120(18):8537-8543.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Tang, BY]'s Articles
 [Tang, QK]'s Articles
 [Chen, MD]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Tang, BY]‘s Articles
 [Tang, QK]‘s Articles
 [Chen, MD]‘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