Ab initio study of electronic states and radiative properties of the AcF molecule

Abstract

Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm${}^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP${}_e=48,866$ cm${}^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm${}^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1{)}^3{\Delta }_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.

References in corpus (30)

• Improved limit on the permanent electric dipole moment of 199Hg
• A new bound on the electron's electric dipole moment
• Precision Measurement of Time-Reversal Symmetry Violation with Laser-Cooled Polyatomic Molecules
• Combined 4-component and relativistic pseudopotential study of ThO for the electron electric dipole moment search
• Laser cooling of molecules
• Parity and Time-Reversal Violation in Atomic Systems
• Search for axion-like dark matter using solid-state nuclear magnetic resonance
• New Limit on the Permanent Electric Dipole Moment of ${}^{129}$Xe using ${}^3$He Comagnetometry and SQUID Detection
• High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling
• Opportunities for Fundamental Physics Research with Radioactive Molecules
• CeNTREX: A new search for time-reversal symmetry violation in the ${}^{205}$Tl nucleus
• Isotope Shifts of Radium Monofluoride Molecules
• Nuclear magnetization distribution effect in molecules: Ra${}^{+}$ and RaF hyperfine structure
• Approaching meV level for transition energies in the radium monofluoride molecule RaF and radium cation Ra${}^{+}$ by including quantum-electrodynamics effects
• Observation and laser spectroscopy of ytterbium monomethoxide, YbOCH${}_3$
• Nuclear Schiff moment in nuclei with soft octupole and quadrupole vibrations
• Model-QED operator for superheavy elements
• Accurate \textit{ab initio} calculations of RaF electronic structure indicate the need for more laser-spectroscopical measurements
• Generalized relativistic small-core pseudopotentials accounting for quantum electrodynamic effects: construction and pilot applications
• Laser-coolable AcOH${}^{+}$ ion for $\mathcal{C}\mathcal{P}$-violation searches
• Diagonal and off-diagonal hyperfine structure matrix elements in KCs within the relativistic Fock space coupled cluster theory
• Precision theoretical determination of electric-dipole matrix elements in atomic cesium
• Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
• In-source and in-trap formation of molecular ions in the actinide mass range at CERN-ISOLDE
• Ab initio relativistic treatment of the intercombination $a^3\Pi -X^1{\Sigma }^{+}$ Cameron system of the CO molecule
• Enhanced Magnetic Quadrupole Moments in Nuclei with Octupole Deformation and their CP-violating effects in molecules
• Ab initio study and assignment of electronic states in molecular RaCl
• Enhanced Schiff and magnetic quadrupole moments in deformed nuclei and their connection to the search for axion dark matter
• Cool molecular highly charged ions for precision tests of fundamental physics
• Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3{\Sigma }^{+}$ state of KCs

Cited by in corpus (5)

• Pinning down electron correlations in RaF via spectroscopy of excited states and high-accuracy relativistic quantum chemistry
• Finite-order method to calculate approximate density matrices in the Fock-space multireference coupled cluster theory
• Relativistic atomic structure calculations in support of spectroscopy
• Laser spectroscopy and CP-violation sensitivity of actinium monofluoride
• Theoretical determination of the ionization potentials of ScF, YF, LaF and AcF