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: Partial potential energy surface and its applications in reactive resonances
作者: Sun, XM;  Wang, HY;  Cai, ZT;  Feng, DC
关键词: partial potential energy surface ;  reaction pathway ;  dynamic Eyring Lake ;  scattering resonance state ;  lifetime of resonance
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2004-12-01
卷: 3, 期:4, 页:543-553
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 conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H-2 --> H-2 + H, I + HI --> IH + I and I- + HI --> IH + I-, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.
关键词[WOS]: TRANSITION-STATE SPECTROSCOPY ;  NEGATIVE-ION PHOTODETACHMENT ;  CHEMICAL-REACTIONS ;  REACTION DYNAMICS
语种: 英语
WOS记录号: WOS:000226314700007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139469
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.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Sun, XM,Wang, HY,Cai, ZT,et al. Partial potential energy surface and its applications in reactive resonances[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2004,3(4):543-553.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Sun, XM]'s Articles
 [Wang, HY]'s Articles
 [Cai, ZT]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Sun, XM]‘s Articles
 [Wang, HY]‘s Articles
 [Cai, ZT]‘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