Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects
文献类型：期刊论文
| 作者 | Liang, J; Li, HY |
| 刊名 | journal of electron spectroscopy and related phenomena
 |
| 出版日期 | 2004-04-01 |
| 卷号 | 135期号:2-3页码:119-125 |
| 关键词 | Franck-Condon factor Duschinsky effect spectral simulation photoelectron spectra |
| 英文摘要 | a theoretical method to calculate multidimensional franck-condon (fc) factors including duschinsky effects is described and used to simulate the photoelectron spectra of hoo- and doo- radicals. geometry optimization and harmonic vibrational frequency calculations have been performed on the x-2 a" state of hoo/doo and x-1 a' state of hoo-/doo-. in addition, the equilibrium geometry parameter, r(oo) = 0.1493 +/- 0.0005 nm, of the x-1 a' state of hoo-/doo- are derived by employing an iterative franck-condon analysis (ifca) procedure in the spectral simulation. (c) 2004 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; technology |
| 类目[WOS] | spectroscopy |
| 研究领域[WOS] | spectroscopy |
| 关键词[WOS] | ab-initio calculations ; potential-energy surface ; vibrational structure ; polyatomic-molecules ; vibronic structure ; electronic transitions ; dynamical symmetry ; emission-spectra ; excited-state ; principle |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000222878900004 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138432]  |
| 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 Normal Coll, Dept Phys, Wuhan 241008, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liang, J,Li, HY. Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects[J]. journal of electron spectroscopy and related phenomena,2004,135(2-3):119-125. |
| APA | Liang, J,&Li, HY.(2004).Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects.journal of electron spectroscopy and related phenomena,135(2-3),119-125. |
| MLA | Liang, J,et al."Franck-Condon simulation of photoelectron spectroscopy of HOO- and DOO-: including Duschinsky effects".journal of electron spectroscopy and related phenomena 135.2-3(2004):119-125. |
入库方式： OAI收割
来源：大连化学物理研究所
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