$\textit{Ab initio}$ multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr I $\left( Z=103 \right)$
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| Main Authors: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866909935880634368 |
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| author | Andrews, Joseph S. Bondarev, Andrey I. Jönsson, Per Grumer, Jon Raeder, Sebastian Fritzsche, Stephan Bieroń, Jacek |
| author_facet | Andrews, Joseph S. Bondarev, Andrey I. Jönsson, Per Grumer, Jon Raeder, Sebastian Fritzsche, Stephan Bieroń, Jacek |
| contents | Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference calculation is performed, allowing for substitutions from the core within a sufficiently large active set to effectively capture the influence of the core on the valence shells, improving upon previous multiconfigurational calculations. An additional calculation utilising a multireference set is performed to account for static correlation effects which contribute to the wavefunction. Reported energies for the two selected transitions are 20716$\pm$550 $\text{cm}^{-1}$ and 28587$\pm$650 $\text{cm}^{-1}$ for $7\!s^2 8s~^{2} \! {S}_{1\!/\!2}$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$ and $7\!s^2 7\!d ~^{2} \! {D}_{3\!/\!2 }$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$, respectively. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_15121 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | $\textit{Ab initio}$ multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr I $\left( Z=103 \right)$ Andrews, Joseph S. Bondarev, Andrey I. Jönsson, Per Grumer, Jon Raeder, Sebastian Fritzsche, Stephan Bieroń, Jacek Atomic Physics Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference calculation is performed, allowing for substitutions from the core within a sufficiently large active set to effectively capture the influence of the core on the valence shells, improving upon previous multiconfigurational calculations. An additional calculation utilising a multireference set is performed to account for static correlation effects which contribute to the wavefunction. Reported energies for the two selected transitions are 20716$\pm$550 $\text{cm}^{-1}$ and 28587$\pm$650 $\text{cm}^{-1}$ for $7\!s^2 8s~^{2} \! {S}_{1\!/\!2}$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$ and $7\!s^2 7\!d ~^{2} \! {D}_{3\!/\!2 }$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$, respectively. |
| title | $\textit{Ab initio}$ multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr I $\left( Z=103 \right)$ |
| topic | Atomic Physics |
| url | https://arxiv.org/abs/2505.15121 |