Determination of the anion O3^- geometry by Franck-Condon simulations of its photoelectron spectrum
文献类型：期刊论文
| 作者 | Liang Jun1; Kong Xianglei1; Zhang Xianyi1; Li Haiyang1 |
| 刊名 | 原子与分子物理学报
 |
| 出版日期 | 2004 |
| 卷号 | 021 |
| 关键词 | Ab initio calculations Fmnck-Condon analysis Spectral simulation Anions |
| ISSN号 | 1000-0364 |
| 其他题名 | Determination of the anion O-3 geometry by Franck-Condon simulations of its photoelectron spectrum |
| 英文摘要 | A theoretical method to calculate multidimensional Fmnck-Condon factors including Duschinsky effects is described and used to simulate the photoelectron spectroscopy of the anion O3^-. Geometry optimization and harmonic vibrational frequency calculations have been performed on the X ^1A1 state of O3 and X ^2B1 state of O3^-. Franck-Condon analyses and spectral simulation were carried out on the first photoelectron band of O3^-. The theoretical spectrum obtained by employing CCSD(T)/6-311+G(2d,p) values are in excellent agreement with the observed one. In addition, the equilibrium geometry parameters, rε(OO)=0.1355+0.0005 nm and θε(O-O-O)=114.5+0.5^°, of the X ^2B1 state of O3^-, are derived by employing an iterative Franck-Condon analysis procedure in the spectral simulation. |
| 语种 | 中文 |
| CSCD记录号 | CSCD:1575261 |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/45484]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 作者单位 | 1.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 2.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 3.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences 4.Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences |
| 推荐引用方式 GB/T 7714 | Liang Jun,Kong Xianglei,Zhang Xianyi,et al. Determination of the anion O3^- geometry by Franck-Condon simulations of its photoelectron spectrum[J]. 原子与分子物理学报,2004,021. |
| APA | Liang Jun,Kong Xianglei,Zhang Xianyi,&Li Haiyang.(2004).Determination of the anion O3^- geometry by Franck-Condon simulations of its photoelectron spectrum.原子与分子物理学报,021. |
| MLA | Liang Jun,et al."Determination of the anion O3^- geometry by Franck-Condon simulations of its photoelectron spectrum".原子与分子物理学报 021(2004). |
入库方式： OAI收割
来源：合肥物质科学研究院
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。