The core electron shake phenomenon

Ågren, Hans; Carravetta, Vincenzo

doi:10.1002/qua.560420411

Cited by 19 publications

(11 citation statements)

References 100 publications

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“…The calculations of the initial (gs) and final (core hole) PESs were performed at the HF and DFT levels (B3LYP functional) with the aug-cc-pVDZ basis set. The DALTON program, where a maximum overlap criterion is implemented to avoid variational collapse of the core hole state, was employed. The one-dimensional Schrödinger equation (see below) for the motion of H in the initial and final PESs was solved numerically by the Numerov method .…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Feyer

Coreno

Melandri

et al. 2018

J. Phys. Chem. Lett.

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We have performed core level photoemission spectroscopy of gaseous acetylacetone, its fully deuterated form, and two derivatives, benzoylacetone and dibenzoylmethane. These molecules show intramolecular hydrogen bonds, with a proton located in a double-well potential, whose barrier height is different for the three compounds. This has allowed us to examine the effect of the double-well potential on photoemission spectra. Two distinct O 1s core hole peaks are observed, previously assigned to two chemical states of oxygen. We provide an alternative assignment of the double-peak structure of O 1s spectra by taking full account of the extended nature of the wave function associated with the nuclear motion of the proton, the shape of the ground and final state potentials in which the proton is located, and the nonzero temperature of the samples. The peaks are explained in terms of an unusual Franck-Condon factor distribution.

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Section: Experimental and Computational Methodsmentioning

confidence: 99%

Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Feyer

Coreno

Melandri

et al. 2018

J. Phys. Chem. Lett.

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“…Therefore, these results suggest the cleavage of the imide group and the formation of polyamic acid in PEI-BMI-EtOH S and L membranes. The decrease in the intensity of the weak broad peak between 290 and 294 eV assigned to the shake up satellite of phenyl groups from p to p* [47] might indicate that the PEI-BMIi-PrOH has a lower donor-acceptor charge transfer complexation compared to other membrane materials [50].…”

Section: Xps Analysismentioning

confidence: 99%

“…The broad weak peak around binding energy 538.2 eV was assigned to the oxygen shake up [47]. The decrease in the intensity of this peak for PEI-BMI-i-PrOH and PEI film might be attributed to the lower donor-acceptor charge transfer complexation than other membrane materials [50].…”

Section: Xps Analysismentioning

confidence: 99%

Structuring and characterization of a novel highly microporous PEI/BMI semi-interpenetrating polymer network

Kurdi

Kumar

2005

Polymer

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“…Shake-up theory Shake up satellites are many-body peaks present in core-electron spectra. They originate from a valence electron excitation following the creation of a core hole by the incident x-ray 7 . Quantum chemical calculations of shakeup satellites have been recently reviewed by Carravetta and Ågren 8 .…”

Section: Theorymentioning

confidence: 99%

“…We concentrate on shake-up many body excitations arising from a valence electron excitation following the creation of a core hole by the incident x-ray 7 . In the past, the description of shake-up effects in core-hole photoemission spectra has been investigated in the framework of quantum-chemical calculations 8 , by using approaches based on model hamiltonians 1,9,10 or first-principles modified approaches 11 .…”

Section: Introductionmentioning

confidence: 99%

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects

et al. 2012

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The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence of prime importance, especially for the study of correlated materials which have a complicated electronic structure per se. The single particle approach, for example, has generally limited itself to the dominant dipolar cross-section. It has long been known however that effects beyond this approach should be taken into account, both due to the inadequacy of such calculations when compared to experiment and the presence of shake-up many-body satellites in core-level photoemission spectra of correlated materials. This effect should manifest itself in XANES spectra and the question is firstly how to account for it theoretically and secondly how to verify it experimentally. By using state-of-the-art first principles electronic structure calculations and 1s photoemission measurements we demonstrate that shake-up manybody effects are present in K-edge XAS dipolar spectra of NiO, CoO and CuO at all energy scales. We show that shake-up effects can be included in K-edge XAS spectra in a simple way by convoluting the single-particle first-principles calculations including core-hole effects with the 1s photoemission spectra. We thus describe all features appearing in the XAS dipolar cross-section of NiO and CoO and obtain a dramatic improvement with respect to the single-particle calculation in CuO. These materials being prototype correlated magnetic oxides, our work points to the presence of shake-up effects in K-edge XANES of most correlated transition metal compounds and shows how to account for them, paving the way to a precise understanding of their electronic structure.

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The core electron shake phenomenon

Abstract: We review theory and computational aspects for analysis of the core electron shake phenomenon.

Cited by 19 publications

References 100 publications

Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Quantum Effects for a Proton in a Low-Barrier, Double-Well Potential: Core Level Photoemission Spectroscopy of Acetylacetone

Structuring and characterization of a novel highly microporous PEI/BMI semi-interpenetrating polymer network

K-edge x-ray absorption spectra in transition-metal oxides beyond the single-particle approximation: Shake-up many-body effects

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