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: Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0)
作者: Wang, Chunrui;  Liu, Shu;  Zhang, Dong H.1
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2012-06-01
DOI: 10.1016/j.cplett.2012.04.006
卷: 537, 页:16-20
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: A six-dimensional state-to-state quantum dynamics study is carried out for the prototypical complex-formation OH + CO -> H + CO2 reaction from the ground and two vibrationally excited initial states on the Lakin-Troya-Schatz-Harding potential energy surface for the total angular momentum J = 0, using the multiple-step reactant-product decoupling method. With three heavy atoms and deep wells on the reaction path, the reaction represents a huge challenge for accurate quantum dynamics study. The effects of reagent vibrational excitation on product CO2 vibrational state distributions and product energy partition were investigated for reagents in the ground rotational state. It is found that the initial CO vibrational excitation essentially has the same effect on the product energy partition as the reagent translational excitation, while the initial OH excitation leads to slightly more internal energy in CO2. (C) 2012 Elsevier B.V. All rights reserved.
关键词[WOS]: INTEGRAL CROSS-SECTIONS ;  CENTRIFUGAL SUDDEN APPROXIMATION ;  POTENTIAL-ENERGY SURFACES ;  REACTION PROBABILITIES ;  WAVE-PACKET ;  6 DIMENSIONS ;  OH+CO ;  H+CO2 ;  SCATTERING ;  ACCURACY
语种: 英语
WOS记录号: WOS:000304247700004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143047
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Chunrui,Liu, Shu,Zhang, Dong H.. Effects of reagent vibrational excitation on the state-to-state quantum dynamics of the OH plus CO -> H + CO2 reaction in six dimensions (J=0)[J]. CHEMICAL PHYSICS LETTERS,2012,537:16-20.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Wang, Chunrui]'s Articles
 [Liu, Shu]'s Articles
 [Zhang, Dong H.]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Wang, Chunrui]‘s Articles
 [Liu, Shu]‘s Articles
 [Zhang, Dong H.]‘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