X-ray-absorption spectroscopy and<i>n</i>-body distribution functions in condensed matter. I. Theory

Filipponi, A.; Cicco, Andrea Di; Natoli, C. R.

doi:10.1103/physrevb.52.15122

Cited by 548 publications

(473 citation statements)

References 66 publications

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“…For a more detailed description of the theoretical background and experimental aspects of XAS, we refer to the extensive specialized literature (e.g. [72][73][74][75][76][77][78]). (a) X-ray absorption spectroscopy theoretical background XAS measures the variations of the X-ray absorption coefficient μ as a function of the incident X-ray energy E. According to the Fermi golden rule [79,80], the XAS signal is proportional to the electron transition probability from the core state |i > of energy E i to the unoccupied state |f > of energy E f , as expressed by the following equation, where the product e · r indicates the electronic transition dipole operator [81], ρ i (occ) and ρ f (unocc) are the densities of the initial occupied and final unoccupied states, respectively, and…”

Section: X-ray Transient Absorption: Theoretical Background and Expermentioning

confidence: 99%

Synchrotron ultrafast techniques for photoactive transition metal complexes

Borfecchia

Garino

Salassa

et al. 2013

Phil. Trans. R. Soc. A.

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In the last decade, the use of time-resolved X-ray techniques has revealed the structure of lightgenerated transient species for a wide range of samples, from small organic molecules to proteins. Time resolutions of the order of 100 ps are typically reached, allowing one to monitor thermally equilibrated excited states and capture their structure as a function of time. This review aims at providing a general overview of the application of timeresolved X-ray solution scattering (TR-XSS) and time-resolved X-ray absorption spectroscopy (TR-XAS), the two techniques prevalently employed in the investigation of light-triggered structural changes of transition metal complexes. In particular, we herein describe the fundamental physical principles for static XSS and XAS and illustrate the theory of timeresolved XSS and XAS together with data acquisition and analysis strategies. Selected pioneering examples of photoactive transition metal complexes studied by TR-XSS and TR-XAS are discussed in depth.

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Section: X-ray Transient Absorption: Theoretical Background and Expermentioning

confidence: 99%

Synchrotron ultrafast techniques for photoactive transition metal complexes

Borfecchia

Garino

Salassa

et al. 2013

Phil. Trans. R. Soc. A.

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“…In particular, X-ray absorption spectroscopy (XAS) is a powerful method for looking at the Fe-heme local structure [8]. Recent theoretical advances have made the extended X-ray absorption fine structure (EXAFS) analysis a primary, well established structural tool to investigate bond lengths at a precision of about 0.02 Å [9]. Moreover, a quantitative X-ray absorption near edge structure (XANES) analysis has been developed [10,11] and applied in combination with EXAFS to different system to extract information on bond distances and angular…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…The EXAFS data analysis has been performed using the GNXAS method [9,19], which is based on the theoretical calculation of the X-ray absorption fine structure signal and a subsequent refinement of the structural parameters. This theory allows the calculation of the interference signal in the cross section by solving the scattering of the photoelectron wave function in an effective muffin tin potential.…”

Section: Exafs Data Analysismentioning

confidence: 99%

“…A model EXAFS spectrum was generated by adding all the relevant single-and multiple-scattering contributions, and it was refined against the experimental data by using a least-square minimization procedure in which structural and nonstructural parameters were allowed to float. The quality of the fits was determined by the goodness-of-the-fit parameter R [9], and by careful inspection of the EXAFS residuals and their Fourier transforms (FT). A thorough description of the data analysis procedure and all the relevant parameters used in the minimization is given in Ref.…”

Section: Accepted M Manuscriptmentioning

confidence: 99%

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Unusual proximal heme pocket geometry in the deoxygenated Thermobifida fusca: A combined spectroscopic investigation

Arcovito¹,

Bonamore²,

Hazemann³

et al. 2010

Biophysical Chemistry

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The spectroscopic properties of the deoxygenated truncated hemoglobin from the actinobacterium Thermobifida fusca have been investigated by means of extended X-ray absorption fine structure (EXAFS), X-ray absorption near edge structure (XANES), and near infrared spectroscopies both at room and cryogenic temperatures. At room temperature the near infrared charge transfer band III occurs at 772 nm, a value that is unusually high for a canonical deoxygenated hemoglobin species, and can only be found as a transient species after photolysis in vertebrate hemoglobins and myoglobins or under strongly dehydrating conditions. EXAFS and XANES quantitative analyses, carried out in parallel with deoxygenated horse myoglobin, revealed an unusually short iron-histidine distance 1.90 +/- 0.03 angstrom, significantly shorter than the deoxygenated horse myoglobin distance of 2.11 +/- 0.02 angstrom. These findings provide novel structural basis for discussing the fine structural geometry of the proximal site, and eventually mapping the coordinates of the metal with respect to the pyrrole nitrogens and the proximal histidine nitrogen. (C) 2009 Elsevier B.V. All rights reserved

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“…. ) signals are not a simple functions and involve series expansions over angular momenta and related phase shifts for the atoms involved [21,22]. In the case of disordered systems the sums in Eq.…”

Section: Theoretical Frameworkmentioning

confidence: 99%

The structure of liquid metals probed by XAS

Filipponi

Cicco²,

Iesari³

et al. 2017

EPJ Web Conf.

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Abstract. X-ray absorption spectroscopy (XAS) is a powerful technique to investigate the short-range order around selected atomic species in condensed matter. The theoretical framework and previous applications to undercooled elemental liquid metals are briefly reviewed. Specific results on undercooled liquid Ni obtained using a peak fitting approach validated on the spectra of solid Ni are presented. This method provides a clear evidence that a signature from close packed triangular configurations of nearest neighbors survives in the liquid state and is clearly detectable below k ≈ 5 Å −1 , stimulating the improvement of data-analysis methods that account properly for the ensemble average, such as Reverse Monte Carlo.

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X-ray-absorption spectroscopy andn-body distribution functions in condensed matter. I. Theory

Cited by 548 publications

References 66 publications

Synchrotron ultrafast techniques for photoactive transition metal complexes

Synchrotron ultrafast techniques for photoactive transition metal complexes

Unusual proximal heme pocket geometry in the deoxygenated Thermobifida fusca: A combined spectroscopic investigation

The structure of liquid metals probed by XAS

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