Multiconfiguration Dirac–Fock calculations of Zn K‐shell radiative and nonradiative transitions

Martins, Luís; Amaro, Pedro; Pessanha, Sofia; Guerra, Mauro; Machado, Jorge; Carvalho, Maria Luisa; Santos, José Paulo

doi:10.1002/xrs.3089

Title: Multiconfiguration Dirac–Fock calculations of Zn K‐shell radiative and nonradiative transitions

Journal Article · Tue Oct 29 00:00:00 EDT 2019 · X-Ray Spectrometry, XRS

DOI:https://doi.org/10.1002/xrs.3089· OSTI ID:1572413

^[1]; Amaro, Pedro ^[1]; Pessanha, Sofia ^[1]; Guerra, Mauro ^[1]; Machado, Jorge ^[1]; Carvalho, Maria Luisa ^[1]; Santos, José Paulo ^[1]

Laboratório de Instrumentação, Engenharia Biomédica e Física da Radiação (LIBPhys‐UNL), Departamento de Física, Faculdade de Ciências e Tecnologia, FCT Universidade Nova de Lisboa Caparica 2829‐516 Portugal

Zinc K‐shell radiative and radiationless transition rates are calculated using the multiconfiguration Dirac–Fock method. Correlation up to the 4p orbital is included in almost all transition rate calculations. Calculated radiative transition rates and transition probabilities are compared with Scofield's Dirac–Hartree–Slater and Dirac–Hartree–Fock calculations, presenting good agreement with the later. Radiative transition intensity ratios involving the strongest lines are compared with theoretical, experimental, and empirical‐fit values. Most ratios are in close agreement with the empirical‐fit values from NIST's Fundamental Parameters database. Calculated radiationless transition rates and ratios are compared with Chen et al.'s Dirac–Fock values and Safronova et al.'s Dirac–Fock values. The K‐LL transition rates are overall lower than Chen et al.'s values, whereas the K‐LX and K‐XY transition rates are overall higher. Calculated K‐LX/K‐LL and K‐XY/K‐LL ratios are relatively close to the experimental values compared. Some calculated intensities relative to K‐L are in good agreement with the experimental values, whereas others present worse agreement. The calculated fluorescence yield is higher than all theoretical, experimental, and empirical‐fitted values compared, probably because the total radiationless transition rate value calculated in the present work is relatively low.

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Sponsoring Organization:: USDOE

OSTI ID:: 1572413

Alternate ID(s):: OSTI ID: 1572414

Journal Information:: X-Ray Spectrometry, XRS, Journal Name: X-Ray Spectrometry, XRS Vol. 49 Journal Issue: 1; ISSN 0049-8246

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 3 works

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References (30)

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