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

doi:10.1107/S1600577517005719

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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 F(展飞); Tao Y(陶冶); Zhao HF(赵海峰); Zhan, F; Tao, Y; Zhao, HF
	2017
发表期刊	JOURNAL OF SYNCHROTRON RADIATION
ISSN	1600-5775
卷号	24 页码:818-824
文章类型	Article
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.
关键词	difference XAFS fit global optimization R-space core/shell substitution TR-XAS
DOI	10.1107/S1600577517005719
关键词[WOS]	CRYSTAL-STRUCTURE PREDICTION ; TRIPLET EXCITED-STATE ; SPIN-STATE ; DYNAMICS ; ALGORITHMS ; SPECTRA ; DISTORTIONS ; COMPLEX ; MODEL
收录类别	SCI ; ADS ; EI ; PUBMED ; SCOPUS
语种	英语
WOS研究方向	Instruments & Instrumentation ; Optics ; Physics
WOS类目	Instruments & Instrumentation ; Optics ; Physics, Applied
WOS记录号	WOS:000404629100012
EI入藏号	20172703887532
EI主题词	Absorption spectra - Atom lasers - Electronic structure - Extended X ray absorption fine structure spectroscopy - Global optimization - Iron compounds - Laser excitation - Pumping (laser) - Shape optimization - X ray absorption near edge structure spectroscopy
EI分类号	711.2 Electromagnetic Waves in Relation to Various Structures - 744.1 Lasers, General - 744.9 Laser Applications - 921.5 Optimization Techniques - 931.3 Atomic and Molecular Physics
ADS Bibcode	2017JSynR..24..818Z
ADS URL	https://ui.adsabs.harvard.edu/abs/2017JSynR..24..818Z
ADS引文	https://ui.adsabs.harvard.edu/abs/2017JSynR..24..818Z/citations
引用统计	正在获取... 被引频次：2 [ADS]
文献类型	期刊论文
条目标识符	https://ir.ihep.ac.cn/handle/311005/284944
专题	多学科研究中心
作者单位	中国科学院高能物理研究所
第一作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Zhan F,Tao Y,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	展飞,陶冶,赵海峰,Zhan, F,Tao, Y,&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	展飞,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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