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: The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis
作者: Liang, J;  Pei, K;  Li, HY
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2004-04-11
DOI: 10.1016/j.cplett.2004.02.094
卷: 388, 期:1-3, 页:212-217
收录类别: SCI
文章类型: Article
项目归属: 102
产权排名: 2;3
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: Geometry optimization and harmonic vibrational frequency calculations have been performed on the (X) over bar (2)A(1) state of NO2 and (X) over bar (1)A(1) state of NO2-. Franck-Condon analyses and spectral simulations were carried out on the NO2((X) over bar (2)A(1))-NO2-((X) over bar (1)A(1)) photo detachment process. In addition, the equilibrium geometry parameters, r(NO)= 1.248 +/- 0.005 Angstrom and angle(ONO) 116.8 +/- 0.5degrees, of the (X) over bar (1)A(1) state of NO2-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. Our conclusions regarding the anion geometry suggest a reinterpretation of the results of Woo et al. (C) 2004 Published by Elsevier B.V.
关键词[WOS]: ULTRAVIOLET PHOTOELECTRON-SPECTRUM ;  VIBRATIONAL STRUCTURE ;  NITROGEN-DIOXIDE ;  SIMULATION ;  MOLECULES ;  STATES ;  PHOTODETACHMENT ;  TRANSITIONS ;  IONIZATION ;  ENERGY
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000220727000040
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/81197
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: Download All
File Name/ File Size Content Type Version Access License
20043AIFME51AC.pdf(207KB)----开放获取--View Download

作者单位: 1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Wuhu Teacher Coll, Wuhu 240008, Peoples R China

Recommended Citation:
Liang, J,Pei, K,Li, HY. The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis[J]. CHEMICAL PHYSICS LETTERS,2004,388(1-3):212-217.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Liang, J]'s Articles
 [Pei, K]'s Articles
 [Li, HY]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Liang, J]‘s Articles
 [Pei, K]‘s Articles
 [Li, HY]‘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 
文件名: 20043AIFME51AC.pdf
格式: Adobe PDF
此文件暂不支持浏览
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