Cu 
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 satellite spectrum with 
<i>ab initio</i>
 Auger-rate calculations

Melia, Hamish A.; Dean, Jonathan W.; Nguyen, T. V. B.; Chantler, Christopher T.

doi:10.1103/physreva.107.012809

Cited by 3 publications

(1 citation statement)

References 71 publications

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“…Later on, Dirac-Hartree–Fock (DHF) theory was used to compute K-shell Auger decay rates and L 1 -shell Coster–Kronig decay rates of atoms with 32 < Z < 92 . More recently, multiconfiguration DHF (MCDHF) theory was employed to compute K-shell Auger decay rates of zinc and copper atoms. All these investigations used golden-rule expressions for the decay rate that rely on perturbation theory and a partitioning of the Hilbert space into a bound part and a continuum part. , …”

Section: Introductionmentioning

confidence: 99%

Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It

Ferino-Pérez,

Jagau

2024

J. Phys. Chem. A

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We report the first coupled-cluster study of Auger decay in heavy metals. The zinc atom is used as a case study due to its relevance to the Auger emission properties of the 67Ga radionuclide. Coupled-cluster theory combined with complex basis functions is used to describe the transient nature of the core-ionized zinc atom. We also introduce second-order Møller–Plesset perturbation theory as an alternative method for computing partial Auger decay widths. Scalar-relativistic effects are included in our approach for computing Auger electron energies by means of the spin-free exact two-component one-electron Hamiltonian, while spin–orbit coupling is treated by means of perturbation theory. We center our attention on the K-edge Auger decay of zinc dividing the spectrum into three parts (K-LL, K-LM, and K-MM) according to the shells involved in the decay. The computed Auger spectra are in good agreement with experimental results. The most intense peak is found at an Auger electron energy of 7432 eV, which corresponds to a 1D2 final state arising from K-L2L3 transitions. Our results highlight the importance of relativistic effects for describing Auger decay in heavier nuclei. Furthermore, the effect of a first solvation shell is studied by modeling Auger decay in the hexaaqua-zinc(II) complex. We find that K-edge Auger decay is slightly enhanced by the presence of the water molecules as compared to the bare atom.

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Section: Introductionmentioning

confidence: 99%

Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It

Ferino-Pérez,

Jagau

2024

J. Phys. Chem. A

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Scandium Kα and Kβ x-ray spectra with ab initio satellite intensities and energy eigenvalues

Dean,

Melia,

Nguyen

et al. 2024

Phys. Rev. A

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High-accuracy measurement, advanced theory and analysis of the evolution of satellite transitions in manganese Kα using XR-HERFD

Sier,

Dean,

Tran

et al. 2024

IUCrJ

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Here, the novel technique of extended-range high-energy-resolution fluorescence detection (XR-HERFD) has successfully observed the n = 2 satellite in manganese to a high accuracy. The significance of the satellite signature presented is many hundreds of standard errors and well beyond typical discovery levels of three to six standard errors. This satellite is a sensitive indicator for all manganese-containing materials in condensed matter. The uncertainty in the measurements has been defined, which clearly observes multiple peaks and structure indicative of complex physical quantum-mechanical processes. Theoretical calculations of energy eigenvalues, shake-off probability and Auger rates are also presented, which explain the origin of the satellite from physical n = 2 shake-off processes. The evolution in the intensity of this satellite is measured relative to the full Kα spectrum of manganese to investigate satellite structure, and therefore many-body processes, as a function of incident energy. Results demonstrate that the many-body reduction factor S 0 2 should not be modelled with a constant value as is currently done. This work makes a significant contribution to the challenge of understanding many-body processes and interpreting HERFD or resonant inelastic X-ray scattering spectra in a quantitative manner.

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Cu Kα3,4 satellite spectrum with ab initio Auger-rate calculations

Cited by 3 publications

References 71 publications

Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It

Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It

Scandium Kα and Kβ x-ray spectra with ab initio satellite intensities and energy eigenvalues

High-accuracy measurement, advanced theory and analysis of the evolution of satellite transitions in manganese Kα using XR-HERFD

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