Fundamental Physics with the Thermodynamically Stable Diatomic Trication UF3+

Abstract

AbstractHighly‐charged UF3+, established by Helmut Schwarz and colleagues as the first thermodynamically stable diatomic trication, is investigated theoretically as a messenger for violations of fundamental symmetries, complementing the neutral, isoelectronic ThO, which experimentally gave one of the tightest bounds on violation of parity and time‐reversal symmetry. Electronic levels of UF3+ are analysed in comparison to the isoelectronic ions PaF2+ and ThF+. Non‐relativistic complete active space self‐consistent field calculations with scalar‐relativistic effective core potentials and a state‐optimized all‐electron two‐component complex Generalized Hartree‐Fock approach are employed to determine electronic states and properties relevant for tests of fundamental physics with these systems.