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 calculations of the electronic states of acetyl radical
作者: Mao, WT;  Li, Q;  Kong, FN;  Huang, MB
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 1998-01-30
卷: 283, 期:1-2, 页:114-118
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: Four excited states, A(2)A ", B(2)A', C(2)A', and D(2)A " of the acetyl radical CH(3)CO, which is the intermediate of the Norrish type I photolysis reaction of acetone, were found by MR(SD)CI calculations. Their vertical excitation energy from the ground state X(2)A' is 60.0, 113.0, 154.5 and 161.4 kcal/mol, respectively. The A(2)A " state is a bound state while the X(2)4' state has a low dissociative energy barrier to form CH(3) and CO. Based on these calculations, a state-specific reaction path of one photon and two photon photodissociation of acetone is described. (C) 1998 Elsevier Science B.V.
关键词[WOS]: 193 NM ;  ENERGY EXTRAPOLATION ;  ROTATIONAL-STATE ;  CI CALCULATIONS ;  ACETONE ;  DISTRIBUTIONS ;  SPECTROSCOPY ;  DYNAMICS ;  HCO ;  CO
语种: 英语
WOS记录号: WOS:000072515200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138149
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, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
2.Chinese Acad Sci, USTC, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Mao, WT,Li, Q,Kong, FN,et al. Ab initio calculations of the electronic states of acetyl radical[J]. CHEMICAL PHYSICS LETTERS,1998,283(1-2):114-118.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Mao, WT]'s Articles
 [Li, Q]'s Articles
 [Kong, FN]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Mao, WT]‘s Articles
 [Li, Q]‘s Articles
 [Kong, FN]‘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