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- W4367190627 abstract "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." @default.
- W4367190627 created "2023-04-28" @default.
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- W4367190627 date "2023-04-26" @default.
- W4367190627 modified "2023-10-18" @default.
- W4367190627 title "Theoretical molecular spectroscopy of actinide compounds: The ThO molecule" @default.
- W4367190627 doi "https://doi.org/10.48550/arxiv.2304.13435" @default.
- W4367190627 hasPublicationYear "2023" @default.
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