AI Article Synopsis
- This study is the first to use coupled-cluster theory to investigate Auger decay in heavy metals, specifically focusing on the zinc atom due to its connection to Ga radionuclide properties.
- The researchers utilized complex basis functions and incorporated scalar-relativistic effects to analyze the core-ionized zinc atom and its decay, achieving results that largely match experimental data.
- They also explored how the first solvation shell of water molecules influences Auger decay, discovering that the presence of these molecules slightly enhances the K-edge Auger decay compared to bare zinc.
Article Abstract
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 Ga 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 D final state arising from K-LL 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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| http://dx.doi.org/10.1021/acs.jpca.4c01316 | DOI Listing |
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