Theoretical<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>K</mml:mi></mml:math>-Shell Auger Rates, Transition Energies, and Fluorescence Yields for Multiply Ionized Neon

Bhalla, C. P.; Folland, N. O.; Hein, Michael

doi:10.1103/physreva.8.649

Cited by 135 publications

(77 citation statements)

References 71 publications

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“…Good agreement of their data with the older work by Bhalla et al [44] shows that the effects arising from the spin-orbit coupling are negligible and therefore the present theory should be adequate for the description of the process under consideration. We observe that the present method produces decay widths which are by 10-20% smaller than those calculated by Karim and Logan.…”

Section: Icd After Auger In Van Der Waals Clusterssupporting

confidence: 79%

Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters

Kolorenč

Averbukh

Gokhberg

et al. 2008

The Journal of Chemical Physics

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Recently, a computational technique for ab initio calculation of the inter-atomic and intermolecular non-radiative decay processes has been developed [1]. It combines the Fano formalism with the Green's function method known as the algebraic diagrammatic construction. The problem of normalization of continuum wave functions stemming from the use of the Gaussian basis sets is solved by using the Stieltjes imaging technique. In the present paper, the methodology is extended in order to describe the inter-atomic decay of excited doubly ionized states of clusters. The new computational scheme is applied to compute the inter-atomic decay rates of doubly ionized states formed by Auger relaxation of core vacancies in NeAr and MgNe van der Waals clusters.

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Section: Icd After Auger In Van Der Waals Clusterssupporting

confidence: 79%

Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters

Kolorenč

Averbukh

Gokhberg

et al. 2008

The Journal of Chemical Physics

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“…The Auger decay rate that an electron from the jth subshell fills the ith subshell and another electron from the j ′ th subshell is ejected into the continuum may be written as [54,80] …”

Section: Auger Decay Processmentioning

confidence: 99%

“…The fluorescence rate for the electric dipole transition of an electron from the jth subshell to a hole in the ith subshell is given by [54,80] …”

Section: Fluorescence Processmentioning

confidence: 99%

Impact of hollow-atom formation on coherent x-ray scattering at high intensity

2011

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X-ray free-electron lasers (FELs) are promising tools for structural determination of macromolecules via coherent x-ray scattering. During ultrashort and ultraintense x-ray pulses with an atomic scale wavelength, samples are subject to radiation damage and possibly become highly ionized, which may influence the quality of x-ray scattering patterns. We develop a toolkit to treat detailed ionization, relaxation, and scattering dynamics for an atom within a consistent theoretical framework. The coherent x-ray scattering problem including radiation damage is investigated as a function of x-ray FEL parameters such as pulse length, fluence, and photon energy. We find that the x-ray scattering intensity saturates at a fluence of ∼ 10 7 photons/Å 2 per pulse, but can be maximized by using a pulse duration much shorter than the time scales involved in the relaxation of the inner-shell vacancy states created. Under these conditions, both inner-shell electrons in a carbon atom are removed, and the resulting hollow atom gives rise to a scattering pattern with little loss of quality for a spatial resolution > 1Å. Our numerical results predict that in order to scatter from a carbon atom 0.1 photons per x-ray pulse, within a spatial resolution of 1.7Å, a fluence of 1 × 10 7 photons/Å 2 per pulse is required at a pulse length of 1 fs and a photon energy of 12 keV. By using a pulse length of a few hundred attoseconds, one can suppress even secondary ionization processes in extended systems. The present results suggest that high-brightness attosecond x-ray FELs would be ideal for single-shot imaging of individual macromolecules.

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“…To validate our method, we first calculated molecular K-LL Auger decay rates for which calculated 11,13,15,16 or measured [23][24][25] values are available. As can be seen in Table I, the single core (K-LL) Auger decay rates we obtained agree with those obtained by Kolorenč and Averbukh 11 within 4%.…”

Section: Resultsmentioning

confidence: 99%

“…13,15 In molecules, additionally, the shift of valence electrons from neighboring atoms towards the core hole needs to be considered. 16 As we will show, this effect further increases the decay rates of double core ionized states.…”

Section: Introductionmentioning

confidence: 99%

Core hole screening and decay rates of double core ionized first row hydrides

Inhester

Groenhof

Grubmüller

2013

The Journal of Chemical Physics

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Because of the high intensity, X-ray free electron lasers allow one to create and probe double core ionized states in molecules. The decay of these multiple core ionized states crucially determines the evolution of radiation damage in single molecule diffractive imaging experiments. Here we have studied the Auger decay in hydrides of first row elements after single and double core ionization by quantum mechanical ab initio calculations. In our approach the continuum wave function of the emitted Auger electron is expanded into spherical harmonics on a radial grid. The obtained decay rates of double K-shell vacancies were found to be systematically larger than those for the respective single K-shell vacancies, markedly exceeding the expected factor of two. This enhancement is attributed to the screening effects induced by the core hole. We propose a simple model, which is able to predict core hole decay rates in molecules with low Z elements based on the electron density in the vicinity of the core hole.

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TheoreticalK-Shell Auger Rates, Transition Energies, and Fluorescence Yields for Multiply Ionized Neon

Cited by 135 publications

References 71 publications

Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters

Ab initio calculation of interatomic decay rates of excited doubly ionized states in clusters

Impact of hollow-atom formation on coherent x-ray scattering at high intensity

Core hole screening and decay rates of double core ionized first row hydrides

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