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

Malika Denis, Morten S. Norby, Hans Jorgen Aa Jensen, André Severo Pereira Gomes, Malaya K. Nayak, Stefan Knecht, Timo Fleig

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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).
TidsskriftNew Journal of Physics
StatusUdgivet - 1. apr. 2015


  • electron electric dipole moment
  • electronically excited states
  • hyperfine interaction
  • P
  • relativistic electronic structure
  • T symmetry violation
  • wavefunction theory


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