Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy

doi:10.1107/S1600577517005719

	Alternative difference analysis scheme combining R-space EXAFS fit with global optimization XANES fit for X-ray transient absorption spectroscopy
	Tao, Y; Zhan, F; Zhao HF(赵海峰); Tao Y(陶冶); Zhan F(展飞); Zhao, HF
刊名	JOURNAL OF SYNCHROTRON RADIATION
	2017
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
文献子类	Article
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
语种	英语
WOS记录号	WOS:000404629100012
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284944]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Tao, Y,Zhan, F,Zhao HF,et al. 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	Tao, Y,Zhan, F,赵海峰,陶冶,展飞,&Zhao, HF.(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	Tao, Y,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.