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: Ab initio study of the reaction: H+SO2 -> HO+SO
作者: Zhu, RS;  Huang, JH;  Han, KL;  He, GZ
关键词: hydrogen ;  sulfur dioxide ;  reaction ;  ab initio calculation
刊名: CHINESE CHEMICAL LETTERS
发表日期: 1998-02-01
卷: 9, 期:2, 页:181-185
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The reaction of H + SO2-->HO + SO was theoretically investigated sing ab initio MO methods, and HF/TZV (d, p) level of theory was employed to locate stationary points which were then characterized by calculation of the vibrational frequencies. Energies were estimated at the optimized geometries using MP2/TZV (d, p) calculations. The results show that the calculated geometries, frequencies, and thermochemical data were in good agreement with available experimental values. The IRC calculations confirmed that nonplanar HSO2 and HOSO adducts should be more reasonable than those of planar conformation.
关键词[WOS]: HYDROGEN
语种: 英语
WOS记录号: WOS:000084816200019
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138132
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

Recommended Citation:
Zhu, RS,Huang, JH,Han, KL,et al. Ab initio study of the reaction: H+SO2 -> HO+SO[J]. CHINESE CHEMICAL LETTERS,1998,9(2):181-185.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Zhu, RS]'s Articles
 [Huang, JH]'s Articles
 [Han, KL]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Zhu, RS]‘s Articles
 [Huang, JH]‘s Articles
 [Han, KL]‘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