Theoretical molecular spectroscopy of actinide compounds: the ThO molecule

A. Zaitsevskii, A. V. Oleynichenko, E. Eliav*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

The tiny-core generalised (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 polarisation. 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 modelling. The performance of this method is assessed in applications to ab initio modelling of excited electronic states of the thorium monoxide molecule with term energies below 20,000 cm (Formula presented.). Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes.

Original languageEnglish
Article numbere2236246
JournalMolecular Physics
DOIs
StateAccepted/In press - 2023

Keywords

  • Relativistic coupled cluster theory
  • generalised relativistic pseudopotential
  • intermediate Hamiltonians
  • thorium monoxide
  • transition dipole moments

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