The low-lying electronic states of ThF<sup>+</sup>, a possible candidate in the search for - and -violation, have been studied using high-level correlated relativistic ab initio multi-reference coupled-cluster and configuration interaction approaches. For the state component with Ω = 1 (electron electric dipole moment 'science state') we obtain an effective electric field of , a - and -odd electron-nucleon interaction constant of kHz, a magnetic hyperfine interaction constant of MHz for <sup>229</sup>Th (), and a very large molecular dipole moment of 4.03 D. The Ω = 1 state is found to be more than 300 cm<sup>-1</sup> lower in energy than (), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136 104305).
New Journal of Physics, 2015, Vol 17
electron electric dipole moment; electronically excited states; hyperfine interaction; P; relativistic electronic structure; T symmetry violation; wavefunction theory