The low-lying electronic states of ThF+, a possible candidate in the search for P- and T -violation, have been studied using high-level correlated relativistic ab initio multi-reference coupled-cluster and configuration interaction approaches. For the 3Δ state component with Ω= 1 (electron electric dipole moment ‘science state’) we obtain an effective electric field of Eeff = 35.2 GV cm−1, a P- and T-odd electron–nucleon interaction constant of WP,T = 48.4 kHz, a magnetic hyperfine interaction constant of A∥ = 1833 MHz for 229Th (I = 5/2), and a very large molecular dipole moment of 4.03D. The Ω= 1 state is found to be more than 300 cm−1 lower in energy than Ω = 0+ (1Σ+), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136, 104305).
- electron electric dipole moment
- electronically excited states
- hyperfine interaction
- relativistic electronic structure
- T symmetry violation
- wavefunction theory