Relativistic and semi-theoretical calculations of K-shell to L-shell/subshell vacancy transfer probabilities

IF 3.2 2区化学 Q1 SPECTROSCOPY

Spectrochimica Acta Part B: Atomic Spectroscopy Pub Date : 2025-02-01 DOI:10.1016/j.sab.2024.107089

Boualem Berkani , Abdelhalim Kahoul , Jorge Miguel Sampaio , Salim Daoudi , José Pires Marques , Fernando Parente , Assala Hamidani , Stephen Croft , Andrea Favalli , Yazid Kasri , Amina Zidi , Kahina Amari

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Abstract

In this study, we use the relativistic multiconfiguration Dirac–Fock method (MCFD) to compute the probabilities of radiative and radiationless vacancy transfer from K- to L₁-, L₂-, and L₃₋ subshells in ₁₆S, ₁₈Ar, ₂₂Ti, ₂₉Cu, ₃₀Zn, ₃₂Ge, ₃₃As, ₃₄Se, ₃₆Kr, ₄₀Zr, ₄₈Cd, ₅₀Sn, ₅₂Te, ₈₀Hg, ₈₃Bi, and ₈₆Rn atoms. Semi-theoretical calculations for elements within the atomic range of 18 ≤ Z ≤ 96 (₁₈Ar to ₉₆Cm) were also conducted, leveraging available data on radiative and radiationless transitions from the scientific literature. The theoretical calculation results aligned well with the values calculated semi-theoretically and with other published works. However, some notable differences were identified.

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来源期刊

Spectrochimica Acta Part B: Atomic Spectroscopy 物理-光谱学

CiteScore

6.10

自引率

12.10%

发文量

173

审稿时长

81 days

期刊介绍： Spectrochimica Acta Part B: Atomic Spectroscopy, is intended for the rapid publication of both original work and reviews in the following fields: Atomic Emission (AES), Atomic Absorption (AAS) and Atomic Fluorescence (AFS) spectroscopy; Mass Spectrometry (MS) for inorganic analysis covering Spark Source (SS-MS), Inductively Coupled Plasma (ICP-MS), Glow Discharge (GD-MS), and Secondary Ion Mass Spectrometry (SIMS). Laser induced atomic spectroscopy for inorganic analysis, including non-linear optical laser spectroscopy, covering Laser Enhanced Ionization (LEI), Laser Induced Fluorescence (LIF), Resonance Ionization Spectroscopy (RIS) and Resonance Ionization Mass Spectrometry (RIMS); Laser Induced Breakdown Spectroscopy (LIBS); Cavity Ringdown Spectroscopy (CRDS), Laser Ablation Inductively Coupled Plasma Atomic Emission Spectroscopy (LA-ICP-AES) and Laser Ablation Inductively Coupled Plasma Mass Spectrometry (LA-ICP-MS). X-ray spectrometry, X-ray Optics and Microanalysis, including X-ray fluorescence spectrometry (XRF) and related techniques, in particular Total-reflection X-ray Fluorescence Spectrometry (TXRF), and Synchrotron Radiation-excited Total reflection XRF (SR-TXRF). Manuscripts dealing with (i) fundamentals, (ii) methodology development, (iii)instrumentation, and (iv) applications, can be submitted for publication.