Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium
Fuente:
arXiv
Guardado en:
| Autores principales: | , , , , , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2025
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866911075084009472 |
|---|---|
| author | Liu, Hongxu Han, Jize Yu, Yanmei Ge, Yanfeng Liu, Yong Huang, Zhiguo |
| author_facet | Liu, Hongxu Han, Jize Yu, Yanmei Ge, Yanfeng Liu, Yong Huang, Zhiguo |
| contents | Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties including ionization potentials (IP), excitation energies (EEs), isotope field shift factors (F), and static electric dipole polarizabilities (α) are calculated for ground and low-lying excited states. To evaluate the theoretical accuracy, calculations for both Hg and Cn are performed, with experimental data of Hg serving as benchmarks. Furthermore, basis set dependence has been systematically evaluated in the EOM-RCC calculations, with corresponding uncertainty estimates having been provided. The calculated atomic properties could provide valuable insights into the electronic structure and chemical behavior of superheavy elements. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2507_18490 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium Liu, Hongxu Han, Jize Yu, Yanmei Ge, Yanfeng Liu, Yong Huang, Zhiguo Atomic Physics Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties including ionization potentials (IP), excitation energies (EEs), isotope field shift factors (F), and static electric dipole polarizabilities (α) are calculated for ground and low-lying excited states. To evaluate the theoretical accuracy, calculations for both Hg and Cn are performed, with experimental data of Hg serving as benchmarks. Furthermore, basis set dependence has been systematically evaluated in the EOM-RCC calculations, with corresponding uncertainty estimates having been provided. The calculated atomic properties could provide valuable insights into the electronic structure and chemical behavior of superheavy elements. |
| title | Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium |
| topic | Atomic Physics |
| url | https://arxiv.org/abs/2507.18490 |