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arXiv · 2408.10513

Relativistic and Electron Correlation Effects in Static Dipole Polarizabilities for Main-Group Elements

YingXing Cheng
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Abstract

In this study, I compute the static dipole polarizability of main-group elements using the finite-field method combined with relativistic coupled-cluster and configuration interaction simulations. The computational results closely align with the values recommended in the 2018 table of static dipole polarizabilities of neutral elements [Mol. Phys. 117, 1200 (2019)]. Additionally, I investigate the influence of relativistic effects and electron correlation on atomic dipole polarizabilities. Specifically, three types of relativistic effects impacting dipole polarizabilities are studied: scalar-relativistic, spin-orbit coupling, and fully relativistic Dirac-Coulomb effects. The results indicate that scalar-relativistic effects are predominant for atoms in Groups 1--2, with minimal influence from spin-orbit coupling effects. Conversely, for elements in Groups 13--18, scalar-relativistic effects are less significant, while spin-orbit coupling significantly affects elements starting from the fourth row in Groups 13--14 and from the fifth row in Groups 15--18. In each category of relativistic effects, the impact of electron correlation is evaluated. The results show that electron correlation significantly influences dipole polarizability calculations, particularly for Groups 1--2 and 13--14 atoms, but is less significant for Groups 15--18 atoms. This study provides a comprehensive and consistent dataset of dipole polarizabilities and contributes to a systematic understanding of the roles of relativistic and electron correlation effects in atomic dipole polarizabilities, serving as a valuable reference for future research.

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YingXing Cheng. 2024-08-20. Relativistic and Electron Correlation Effects in Static Dipole Polarizabilities for Main-Group Elements. https://doi.org/10.1103/physreva.110.042805

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