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	Alternative difference analysis scheme combining r-space exafs fit with global optimization xanes fit for x-ray transient absorption spectroscopy
	Zhan, Fei1,2; Tao, Ye1; Zhao, Haifeng1
刊名	Journal of synchrotron radiation
	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
出版者	INT UNION CRYSTALLOGRAPHY
WOS记录号	WOS:000404629100012
内容类型	期刊论文
URI标识	http://www.corc.org.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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