Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods
In this study, comprehensive calculations of energies, hyperfine structure constants, Landé <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>g</mi><mi>J</mi></msub></sem...
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MDPI AG
2022-11-01
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| Online Access: | https://www.mdpi.com/2218-2004/10/4/131 |
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| author | Shikha Rathi Lalita Sharma |
| author_facet | Shikha Rathi Lalita Sharma |
| author_sort | Shikha Rathi |
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| description | In this study, comprehensive calculations of energies, hyperfine structure constants, Landé <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>g</mi><mi>J</mi></msub></semantics></math></inline-formula> factors and isotope shifts have been performed for the lowest 71 states of Na-like Ar<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>7</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula>, Kr<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>25</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> and Xe<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>43</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> ions. Radiative parameters viz., wavelengths, transition rates, oscillator strengths and lifetimes are estimated for the electric dipole E1 transitions among these levels. The states under consideration include <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1</mn><msup><mi>s</mi><mn>2</mn></msup><mn>2</mn><msup><mi>s</mi><mn>2</mn></msup><mn>2</mn><msup><mi>p</mi><mn>6</mn></msup><mi>n</mi><mi>l</mi></mrow></semantics></math></inline-formula> for <i>n</i> = 3–9, <i>l</i> = 0–6, and the fully relativistic multiconfiguration Dirac–Hartree–Fock (MCDHF) method integrated in the latest version of the general-purpose relativistic atomic structure package (GRASP2018) is used for the calculations. The additional corrections, such as the Breit interaction and quantum electrodynamics effects are included in the relativistic configuration interaction calculations, and their effects on energies and other parameters are analysed. We examined the impact of including the core–core and core–valence correlations on level energies. Furthermore, to inspect the reliability of our MCDHF results, we performed another set of calculations using the many-body perturbation theory built into the Flexible Atomic Code (FAC). Moreover, we estimated the uncertainties in the computed lifetimes and transition parameters and assigned their accuracy class. A thorough comparison between the two obtained calculations and with the previous theoretical and experimental results, wherever available, is carried out and a good agreement is observed. |
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| spelling | doaj.art-ca88fef366504822b6b51d5beb34c0612023-11-24T13:14:11ZengMDPI AGAtoms2218-20042022-11-0110413110.3390/atoms10040131Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT MethodsShikha Rathi0Lalita Sharma1Department of Physics, Indian Institute of Technology, Roorkee, Roorkee 247667, IndiaDepartment of Physics, Indian Institute of Technology, Roorkee, Roorkee 247667, IndiaIn this study, comprehensive calculations of energies, hyperfine structure constants, Landé <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>g</mi><mi>J</mi></msub></semantics></math></inline-formula> factors and isotope shifts have been performed for the lowest 71 states of Na-like Ar<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>7</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula>, Kr<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>25</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> and Xe<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mrow></mrow><mrow><mn>43</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> ions. Radiative parameters viz., wavelengths, transition rates, oscillator strengths and lifetimes are estimated for the electric dipole E1 transitions among these levels. The states under consideration include <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1</mn><msup><mi>s</mi><mn>2</mn></msup><mn>2</mn><msup><mi>s</mi><mn>2</mn></msup><mn>2</mn><msup><mi>p</mi><mn>6</mn></msup><mi>n</mi><mi>l</mi></mrow></semantics></math></inline-formula> for <i>n</i> = 3–9, <i>l</i> = 0–6, and the fully relativistic multiconfiguration Dirac–Hartree–Fock (MCDHF) method integrated in the latest version of the general-purpose relativistic atomic structure package (GRASP2018) is used for the calculations. The additional corrections, such as the Breit interaction and quantum electrodynamics effects are included in the relativistic configuration interaction calculations, and their effects on energies and other parameters are analysed. We examined the impact of including the core–core and core–valence correlations on level energies. Furthermore, to inspect the reliability of our MCDHF results, we performed another set of calculations using the many-body perturbation theory built into the Flexible Atomic Code (FAC). Moreover, we estimated the uncertainties in the computed lifetimes and transition parameters and assigned their accuracy class. A thorough comparison between the two obtained calculations and with the previous theoretical and experimental results, wherever available, is carried out and a good agreement is observed.https://www.mdpi.com/2218-2004/10/4/131Na-like ionsenergiestransition rateshyperfine structure constantsisotope shiftslandé <i>gJ</i> factors |
| spellingShingle | Shikha Rathi Lalita Sharma Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods Atoms Na-like ions energies transition rates hyperfine structure constants isotope shifts landé <i>gJ</i> factors |
| title | Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods |
| title_full | Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods |
| title_fullStr | Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods |
| title_full_unstemmed | Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods |
| title_short | Extended Calculations of Atomic Structure Parameters for Na-like Ar, Kr and Xe Ions Using Relativistic MCDHF and MBPT Methods |
| title_sort | extended calculations of atomic structure parameters for na like ar kr and xe ions using relativistic mcdhf and mbpt methods |
| topic | Na-like ions energies transition rates hyperfine structure constants isotope shifts landé <i>gJ</i> factors |
| url | https://www.mdpi.com/2218-2004/10/4/131 |
| work_keys_str_mv | AT shikharathi extendedcalculationsofatomicstructureparametersfornalikearkrandxeionsusingrelativisticmcdhfandmbptmethods AT lalitasharma extendedcalculationsofatomicstructureparametersfornalikearkrandxeionsusingrelativisticmcdhfandmbptmethods |