Theoretical molecular spectroscopy of actinide compounds: The ThO 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_ | 1866909108044562432 |
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| author | Zaitsevskii, Andrei V. Oleynichenko, Alexander V. Eliav, Ephraim |
| author_facet | Zaitsevskii, Andrei V. Oleynichenko, Alexander V. Eliav, Ephraim |
| contents | The tiny-core generalized (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper description of the effects of non-Coulombian electron-electron interactions, electronic self-energy and vacuum polarization. Combining this model with electron correlation treatment in the frames of the intermediate Hamiltonian Fock space coupled cluster theory employing incomplete main model spaces, one obtains a reliable and economical tool for excited state modeling. The performance of this method is assessed in applications to \textit{ab initio} modeling of excited electronic states of the thorium monoxide molecule with term energies below 20000 cm$^{-1}$. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2304_13435 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Theoretical molecular spectroscopy of actinide compounds: The ThO molecule Zaitsevskii, Andrei V. Oleynichenko, Alexander V. Eliav, Ephraim Chemical Physics Atomic Physics Computational Physics The tiny-core generalized (Gatchina) relativistic pseudopotential (GRPP) model provides an accurate approximation for many-electron Hamiltonians of molecules containing heavy atoms, ensuring a proper description of the effects of non-Coulombian electron-electron interactions, electronic self-energy and vacuum polarization. Combining this model with electron correlation treatment in the frames of the intermediate Hamiltonian Fock space coupled cluster theory employing incomplete main model spaces, one obtains a reliable and economical tool for excited state modeling. The performance of this method is assessed in applications to \textit{ab initio} modeling of excited electronic states of the thorium monoxide molecule with term energies below 20000 cm$^{-1}$. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes. |
| title | Theoretical molecular spectroscopy of actinide compounds: The ThO molecule |
| topic | Chemical Physics Atomic Physics Computational Physics |
| url | https://arxiv.org/abs/2304.13435 |