Alternative difference analysis scheme combining r-space exafs fit with global optimization xanes fit for x-ray transient absorption spectroscopy
文献类型：期刊论文
| 作者 | Zhan, Fei1,2; Tao, Ye1; Zhao, Haifeng1 |
| 刊名 | Journal of synchrotron radiation
 |
| 出版日期 | 2017-07-01 |
| 卷号 | 24页码:818-824 |
| 关键词 | Difference xafs fit Global optimization R-space Core/shell substitution Tr-xas |
| ISSN号 | 1600-5775 |
| DOI | 10.1107/s1600577517005719 |
| 通讯作者 | Zhao, haifeng(zhaohf@ihep.ac.cn) |
| 英文摘要 | Time-resolved x-ray absorption spectroscopy (tr-xas), based on the laser-pump/x-ray-probe method, is powerful in capturing the change of the geometrical and electronic structure of the absorbing atom upon excitation. tr-xas data analysis is generally performed on the laser-on minus laser-off difference spectrum. here, a new analysis scheme is presented for the tr-xas difference fitting in both the extended x-ray absorption fine-structure (exafs) and the x-ray absorption near-edge structure (xanes) regions. r-space exafs difference fitting could quickly provide the main quantitative structure change of the first shell. the xanes fitting part introduces a global non-derivative optimization algorithm and optimizes the local structure change in a flexible way where both the core xas calculation package and the search method in the fitting shell are changeable. the scheme was applied to the tr-xas difference analysis of fe(phen)(3) spin crossover complex and yielded reliable distance change and excitation population. |
| WOS关键词 | CRYSTAL-STRUCTURE PREDICTION ; TRIPLET EXCITED-STATE ; SPIN-STATE ; DYNAMICS ; ALGORITHMS ; SPECTRA ; DISTORTIONS ; COMPLEX ; MODEL |
| WOS研究方向 | Instruments & Instrumentation ; Optics ; Physics |
| WOS类目 | Instruments & Instrumentation ; Optics ; Physics, Applied |
| 语种 | 英语 |
| WOS记录号 | WOS:000404629100012 |
| 出版者 | INT UNION CRYSTALLOGRAPHY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2177288 |
| 专题 | 高能物理研究所 |
| 通讯作者 | Zhao, Haifeng |
| 作者单位 | 1.Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100049, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhan, Fei,Tao, Ye,Zhao, Haifeng. Alternative difference analysis scheme combining r-space exafs fit with global optimization xanes fit for x-ray transient absorption spectroscopy[J]. Journal of synchrotron radiation,2017,24:818-824. |
| APA | Zhan, Fei,Tao, Ye,&Zhao, Haifeng.(2017).Alternative difference analysis scheme combining r-space exafs fit with global optimization xanes fit for x-ray transient absorption spectroscopy.Journal of synchrotron radiation,24,818-824. |
| MLA | Zhan, Fei,et al."Alternative difference analysis scheme combining r-space exafs fit with global optimization xanes fit for x-ray transient absorption spectroscopy".Journal of synchrotron radiation 24(2017):818-824. |
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来源：高能物理研究所
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