Ab initio study of electronic states and radiative properties of the AcF molecule
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866911020687032320 |
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| author | Skripnikov, Leonid V. Oleynichenko, Alexander V. Zaitsevskii, Andréi Mosyagin, Nikolai S. Athanasakis-Kaklamanakis, Michail Au, Mia Neyens, Gerda |
| author_facet | Skripnikov, Leonid V. Oleynichenko, Alexander V. Zaitsevskii, Andréi Mosyagin, Nikolai S. Athanasakis-Kaklamanakis, Michail Au, Mia Neyens, Gerda |
| contents | Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3Δ_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2305_06932 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Ab initio study of electronic states and radiative properties of the AcF molecule Skripnikov, Leonid V. Oleynichenko, Alexander V. Zaitsevskii, Andréi Mosyagin, Nikolai S. Athanasakis-Kaklamanakis, Michail Au, Mia Neyens, Gerda Atomic Physics Atomic and Molecular Clusters Chemical Physics Computational Physics Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3Δ_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms. |
| title | Ab initio study of electronic states and radiative properties of the AcF molecule |
| topic | Atomic Physics Atomic and Molecular Clusters Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2305.06932 |