Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation
We present high-precision multi-configuration Dirac–Hartree–Fock (MCDHF) calculations for the metastable states of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>Pr</mi><mrow><mn&...
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| author | Songya Zhang Cunqiang Wu Chenzhong Dong Xiaobin Ding |
| author_facet | Songya Zhang Cunqiang Wu Chenzhong Dong Xiaobin Ding |
| author_sort | Songya Zhang |
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| description | We present high-precision multi-configuration Dirac–Hartree–Fock (MCDHF) calculations for the metastable states of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>Pr</mi><mrow><mn>9</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>Nd</mi><mrow><mn>10</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> ions, systematically investigating their energy levels, transition properties, 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 hyperfine interaction constants. Our results show excellent agreement with available experimental data and theoretical benchmarks, while resolving critical configuration assignment discrepancies through detailed angular momentum coupling analysis. The calculations highlight the significant role of Breit interaction and provide the first theoretical predictions of electric quadrupole hyperfine constants (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>B</mi><mi>hfs</mi></msub></semantics></math></inline-formula>). These findings deliver essential atomic data for the development of next-generation optical clocks and establish lanthanide highly charged ions as exceptional candidates for precision tests of fundamental physics. |
| format | Article |
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| institution | Kabale University |
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| language | English |
| publishDate | 2025-06-01 |
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| spelling | doaj-art-ae54b32b462e4d79bafc1f20963c36632025-08-20T03:32:27ZengMDPI AGAtoms2218-20042025-06-011365410.3390/atoms13060054Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant VariationSongya Zhang0Cunqiang Wu1Chenzhong Dong2Xiaobin Ding3Key Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, ChinaKey Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, ChinaKey Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, ChinaKey Laboratory of Atomic and Molecular Physics and Functional Materials of Gansu Province, College of Physics and Electronic Engineering, Northwest Normal University, Lanzhou 730070, ChinaWe present high-precision multi-configuration Dirac–Hartree–Fock (MCDHF) calculations for the metastable states of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>Pr</mi><mrow><mn>9</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>Nd</mi><mrow><mn>10</mn><mo>+</mo></mrow></msup></semantics></math></inline-formula> ions, systematically investigating their energy levels, transition properties, 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 hyperfine interaction constants. Our results show excellent agreement with available experimental data and theoretical benchmarks, while resolving critical configuration assignment discrepancies through detailed angular momentum coupling analysis. The calculations highlight the significant role of Breit interaction and provide the first theoretical predictions of electric quadrupole hyperfine constants (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi>B</mi><mi>hfs</mi></msub></semantics></math></inline-formula>). These findings deliver essential atomic data for the development of next-generation optical clocks and establish lanthanide highly charged ions as exceptional candidates for precision tests of fundamental physics.https://www.mdpi.com/2218-2004/13/6/54energy levelslandé <i>g</i> factorhyperfine interaction constantsbreit interactionmulti-configuration dirac–hartree–fock |
| spellingShingle | Songya Zhang Cunqiang Wu Chenzhong Dong Xiaobin Ding Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation Atoms energy levels landé <i>g</i> factor hyperfine interaction constants breit interaction multi-configuration dirac–hartree–fock |
| title | Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation |
| title_full | Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation |
| title_fullStr | Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation |
| title_full_unstemmed | Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation |
| title_short | Multi-Configuration Dirac–Hartree–Fock Calculations of Pr<sup>9+</sup> and Nd<sup>10+</sup>: Configuration Resolution and Probing Fine-Structure Constant Variation |
| title_sort | multi configuration dirac hartree fock calculations of pr sup 9 sup and nd sup 10 sup configuration resolution and probing fine structure constant variation |
| topic | energy levels landé <i>g</i> factor hyperfine interaction constants breit interaction multi-configuration dirac–hartree–fock |
| url | https://www.mdpi.com/2218-2004/13/6/54 |
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