4.0 Article

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

Journal

X-RAY SPECTROMETRY
Volume 49, Issue 1, Pages 192-199

Publisher

WILEY
DOI: 10.1002/xrs.3089

Keywords

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Funding

  1. FCT/MCTES/PIDDAC [UID/FIS/04559/2013]
  2. Acoes Integradas Luso-Francesas [TC08-17]
  3. Programa Pessoa 2017-2018
  4. EMPIR [17FUN02 MetroMMC]
  5. FCT (Portugal) [PD/BD/105919/2014, SFRH/BPD/94234/2013]
  6. FCT [PTDC/FIS-AQM/31969/2017]
  7. Fundação para a Ciência e a Tecnologia [PD/BD/105919/2014, PTDC/FIS-AQM/31969/2017, UID/FIS/04559/2013] Funding Source: FCT

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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-L2(1D2) 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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