The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis
文献类型：期刊论文
| 作者 | Liang, J; Pei, K; Li, HY |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2004-04-11 |
| 卷号 | 388期号:1-3页码:212-217 |
| 产权排序 | 2;3 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | ultraviolet photoelectron-spectrum ; vibrational structure ; nitrogen-dioxide ; simulation ; molecules ; states ; photodetachment ; transitions ; ionization ; energy |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000220727000040 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/81197]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Liang, J,Pei, K,&Li, HY.(2004).The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis.chemical physics letters,388(1-3),212-217. |
| MLA | Liang, J,et al."The geometry of the NO2- anion: ab initio calculations and Franck-Condon analysis".chemical physics letters 388.1-3(2004):212-217. |
入库方式： OAI收割
来源：大连化学物理研究所
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