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${}^{-1}$. Radiative lifetimes of excited states are estimated using truncated expansions of effective and metric operators in powers of cluster amplitudes.

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Cited by in corpus (7)

• Pinning down electron correlations in RaF via spectroscopy of excited states and high-accuracy relativistic quantum chemistry
• Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
• Compound-tunable embedding potential method to model local electronic excitations on $f$-element ions in solids: Pilot relativistic coupled cluster study of Ce and Th impurities in yttrium orthophosphate, YPO${}_4$
• Revisited nuclear magnetic dipole and electric quadrupole moments of polonium isotopes
• Ab initio study of electronic states and radiative properties of the AcF molecule
• Isotope-shift factors with quantum electrodynamics effects for many-electron systems: A study of the nuclear charge radius of ${}^{26m}$Al
• Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory