Theoretical study on ThF+, a prospective system in search of time-reversal violation
Nørby, Morten S.
Jensen, Hans J.A.
Gomes, André S.P.
Nayak, Malaya K.
- Journal Article
Rights / licenseCreative Commons Attribution 3.0 Unported
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 3delta state component with Ω = 1 (electron electric dipole moment 'science state') we obtain an effective electric field of Eeff=35.2 GV cm-1, aP - and T -odd electron-nucleon interaction constant of Wp,t=48.4kHz, a magnetic hyperfine interaction constant of A = 1833MHz for 229Th (I = 5/2), and a very large molecular dipole moment of 4.03 D. The Ω = 1 state is found to be more than 300 cm-1 lower in energy than Ω = 0+ (1sigma+), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012, J. Chem. Phys. 136104305) Show more
Journal / seriesNew Journal of Physics
Pages / Article No.
PublisherInstitute of Physics
SubjectElectron electric dipole moment; P; T symmetry violation; Relativistic electronic structure; Hyperfine interaction; Electronically excited states; Wavefunction theory
Organisational unit03736 - Reiher, Markus / Reiher, Markus
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