Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
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. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes.
Keywords
Cite
@article{arxiv.2304.13435,
title = {Theoretical molecular spectroscopy of actinide compounds: The ThO molecule},
author = {Andrei V. Zaitsevskii and Alexander V. Oleynichenko and Ephraim Eliav},
journal= {arXiv preprint arXiv:2304.13435},
year = {2024}
}