Theoretical study on ThF+, a prospective system in search of time-reversal violation

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 (3)Delta state component with Omega = 1 (electron electric dipole moment 'science state') we obtain an effective electric field of E-eff = 35.2 GV cm-(1,) a P- and T-odd electron-nucleon interaction constant of W-P,W-T = 48.4 kHz, a magnetic hyperfine interaction constant of A(parallel to) = 1833 MHz for Th-229 (I = 5/2), and a very large molecular dipole moment of 4.03 D. The Omega = 1 state is found to be more than 300 cm(-1) lower in energy than Omega = 0+ ((1)Sigma(+)), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136 104305).