DICP OpenIR
Quantum scattering calculation of the O(D-1) plus HBr reaction
Tang, BY; Tang, QK; Chen, MD; Han, KL; Zhang, JZH
刊名JOURNAL OF CHEMICAL PHYSICS
2004-05-08
DOI10.1063/1.1689956
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
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
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.
语种英语
WOS记录号WOS:000221298500025
引用统计
被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139357
专题中国科学院大连化学物理研究所
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
推荐引用方式
GB/T 7714
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.
APA Tang, BY,Tang, QK,Chen, MD,Han, KL,&Zhang, JZH.(2004).Quantum scattering calculation of the O(D-1) plus HBr reaction.JOURNAL OF CHEMICAL PHYSICS,120(18),8537-8543.
MLA Tang, BY,et al."Quantum scattering calculation of the O(D-1) plus HBr reaction".JOURNAL OF CHEMICAL PHYSICS 120.18(2004):8537-8543.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Tang, BY]的文章
[Tang, QK]的文章
[Chen, MD]的文章
百度学术
百度学术中相似的文章
[Tang, BY]的文章
[Tang, QK]的文章
[Chen, MD]的文章
必应学术
必应学术中相似的文章
[Tang, BY]的文章
[Tang, QK]的文章
[Chen, MD]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。