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 · 28 October 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

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

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

Country of Publication:: United Kingdom

Language:: English

References (31)

The investigation of K-shell fluorescence parameters of Zn-Fe alloys with different grain size and microstrain values: The investigation of K-shell fluorescence parameters Kup Aylikci, N.; Sampaio, J. M.; Kahoul, A. X-Ray Spectrometry, Vol. 46, Issue 4 https://doi.org/10.1002/xrs.2763	journal	March 2017
AUGER RATES FOR Ni-, Cu-, AND Zn-LIKE IONS Safronova, U. I.; Johnson, W. R.; Albritton, J. R. Atomic Data and Nuclear Data Tables, Vol. 77, Issue 2 https://doi.org/10.1006/adnd.2000.0855	journal	March 2001
A multiconfiguration relativistic DIRAC-FOCK program Desclaux, J. P. Computer Physics Communications, Vol. 9, Issue 1 https://doi.org/10.1016/0010-4655(75)90054-5	journal	January 1975
Etude des electrons Auger-K emis par le zinc 65 Bellicard, J. B.; Moussa, A.; Haynes, S. K. Nuclear Physics, Vol. 3, Issue 2 https://doi.org/10.1016/0029-5582(57)90117-7	journal	April 1957
Relativistic radiationless transition probabilities for atomic K- and L-shells Chen, Mau Hsiung; Crasemann, Bernd; Mark, Hans Atomic Data and Nuclear Data Tables, Vol. 24, Issue 1 https://doi.org/10.1016/0092-640X(79)90037-8	journal	July 1979
Measurement of K shell radiative transition probabilities and K, L2 and L3 shell/subshell fluorescence yields of some elements in the atomic number range 30 ≤ Z ≤ 40 Ertugrul, Mehmet Analytica Chimica Acta, Vol. 454, Issue 2 https://doi.org/10.1016/S0003-2670(01)01554-9	journal	March 2002
Experimental K and L relative x-ray emission ratess Salem, S. I.; Panossian, S. L.; Krause, R. A. Atomic Data and Nuclear Data Tables, Vol. 14, Issue 2 https://doi.org/10.1016/S0092-640X(74)80017-3	journal	August 1974
Relativistic hartree-slater values for K and L X-ray emission rates Scofield, James H. Atomic Data and Nuclear Data Tables, Vol. 14, Issue 2 https://doi.org/10.1016/S0092-640X(74)80019-7	journal	August 1974
Measurement of K-shell fluorescence cross-sections and yields of 14 elements in the atomic number range 25⩽Z⩽47 using photoionization Durak, Rιdvan; Özdemır, Yüksel Radiation Physics and Chemistry, Vol. 61, Issue 1 https://doi.org/10.1016/S0969-806X(00)00353-4	journal	April 2001
A new atomic database for X-ray spectroscopic calculations Elam, W. T.; Ravel, B. D.; Sieber, J. R. Radiation Physics and Chemistry, Vol. 63, Issue 2 https://doi.org/10.1016/S0969-806X(01)00227-4	journal	February 2002
Chemical-effect variation of Kβ/Kα X-ray intensity ratios in 3d elements Sogut, Omer; Büyükkasap, Erdoğan; Erdoğan, Hasan Radiation Physics and Chemistry, Vol. 64, Issue 5-6 https://doi.org/10.1016/S0969-806X(01)00644-2	journal	August 2002
K-shell fluorescence parameters of medium-Z elements Gudennavar, S. B.; Badiger, N. M.; Thontadarya, S. R. Radiation Physics and Chemistry, Vol. 68, Issue 5 https://doi.org/10.1016/S0969-806X(03)00387-6	journal	December 2003
Measurement of K shell fluorescence yields of some elements in the atomic range 22⩽Z⩽30 using photoionisation Şimşek, Önder; Doğan, Oğuz; Turgut, Ümit Radiation Physics and Chemistry, Vol. 58, Issue 3 https://doi.org/10.1016/S0969-806X(99)00382-5	journal	May 2000
Measurement of K X-ray fluorescence cross-sections, fluorescence yields and intensity ratios for some elements in the atomic range 22⩽Z⩽68 Han, I.; Şahin, M.; Demir, L. Applied Radiation and Isotopes, Vol. 65, Issue 6 https://doi.org/10.1016/j.apradiso.2007.01.009	journal	June 2007
Alloying effect on K shell X-ray fluorescence parameters and radiative Auger ratios of Co and Zn in ZnxCo1−x alloys Aylikci, N. Kup; Tiraşoğlu, E.; Karahan, İ. H. Chemical Physics Letters, Vol. 484, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.11.036	journal	January 2010
Determination of ratios of emission probabilities of Auger electrons and K–L-shell radiative vacancy transfer probabilities for 17 elements from Mn to Mo at 59.5keV Öz, Elif Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 97, Issue 1 https://doi.org/10.1016/j.jqsrt.2004.12.016	journal	January 2006
Measurement of K-shell fluorescence yields for the elements in the range 22⩽Z⩽52 excited by 14.4 and 122keV photons Yashoda, T.; Krishnaveni, S.; Gowda, Ramakrishna Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 240, Issue 3 https://doi.org/10.1016/j.nimb.2005.04.129	journal	November 2005
Measurement of relative K X-ray intensity ratio following radioactive decay and photoionization Yalçın, P. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 254, Issue 2 https://doi.org/10.1016/j.nimb.2006.11.051	journal	January 2007
K-shell X-ray fluorescence cross-sections and intensity ratios for some pure metals at 59.5 and 123.6keV Cevik, U.; Kaya, S.; Ertugral, B. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 262, Issue 2 https://doi.org/10.1016/j.nimb.2007.06.007	journal	September 2007
Mass attenuation coefficients in the range , K fluorescence yield and relative X-ray emission rate for Ti, V, Fe, Co, Ni, Cu and Zn measured with a tunable monochromatic X-ray source Ménesguen, Y.; Lépy, M. -C. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 16 https://doi.org/10.1016/j.nimb.2010.05.044	journal	August 2010
K /K X-ray intensity ratios for elements in the range 16⩽Z⩽92 excited by 5.9, 59.5 and 123.6 keV photons Ertuğral, B.; Apaydın, G.; Çevik, U. Radiation Physics and Chemistry, Vol. 76, Issue 1 https://doi.org/10.1016/j.radphyschem.2006.04.003	journal	January 2007
Updated database and new empirical values for K-shell fluorescence yields Kahoul, A.; Aylikci, V.; Aylikci, N. Kup Radiation Physics and Chemistry, Vol. 81, Issue 7 https://doi.org/10.1016/j.radphyschem.2012.03.006	journal	July 2012
Atomic radiative and radiationless yields for K and L shells Krause, M. O. Journal of Physical and Chemical Reference Data, Vol. 8, Issue 2 https://doi.org/10.1063/1.555594	journal	April 1979
Measurement of Kβ/Kα intensity ratios for elements in the range 22⩽ Z ⩽69 at 59.5 keV Ertugrul, M.; Sögüt, Ö; Simsek, Ö Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 34, Issue 5 https://doi.org/10.1088/0953-4075/34/5/316	journal	February 2001
Internal Conversion, Multipole Mixing, and Auger Spectrum in Zn 67 from Ga 67 Decay Freedman, Melvin S.; Porter, Fred T.; Wagner, Frank Physical Review, Vol. 151, Issue 3 https://doi.org/10.1103/PhysRev.151.886	journal	November 1966
Relativistic K -shell Auger rates, level widths, and fluorescence yields Chen, Mau Hsuing; Crasemann, Bernd; Mark, Hans Physical Review A, Vol. 21, Issue 2 https://doi.org/10.1103/PhysRevA.21.436	journal	February 1980
Effect of p H treatment on K -shell x-ray intensity ratios and K -shell x-ray-production cross sections in ZnCo alloys Kup Aylikci, N.; Aylikci, V.; Kahoul, A. Physical Review A, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevA.84.042509	journal	October 2011
Exchange corrections of K x-ray emission rates Scofield, James H. Physical Review A, Vol. 9, Issue 3 https://doi.org/10.1103/PhysRevA.9.1041	journal	March 1974
X-Ray Fluorescence Yields, Auger, and Coster-Kronig Transition Probabilities Bambynek, Walter; Crasemann, Bernd; Fink, R. W. Reviews of Modern Physics, Vol. 44, Issue 4 https://doi.org/10.1103/RevModPhys.44.716	journal	October 1972
Tables and graphs of atomic subshell and relaxation data derived from the LLNL Evaluated Atomic Data Library (EADL), Z = 1--100 Perkins, S. T.; Cullen, D. E.; Chen, M. H. https://doi.org/10.2172/10121422	report	October 1991
New K-shell fluorescence yields curve for elements with 3 ≤ Z ≤ 99 Daoudi, Salim; Kahoul, Abdelhalim; Sahnoune, Yassine Journal of the Korean Physical Society, Vol. 67, Issue 9 https://doi.org/10.3938/jkps.67.1537	journal	November 2015

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