Abstract
The low-lying electronic states of ThF+, 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 229Th (), 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 (), challenging the state assignment from an earlier theoretical study on this species (Barker et al 2012 J. Chem. Phys. 136 104305).
Highlights
The enormous surplus of matter over antimatter in our Universe is a fact that remains unexplained by the standard model (SM) of elementary particles [1]
Theoretical excitation energies obtained from IHFSCC and a subset of general-active-space configuration interaction (GASCI) calculations are compiled in table 3 along with theoretical and experimental results from Barker et al [29]
All data was calculated at R = 1.981 Å which corresponds to the calculated CCSDT(Q) equilibrium geometry [29] of the 1Σ0+ state
Summary
The enormous surplus of matter over antimatter in our Universe is a fact that remains unexplained by the standard model (SM) of elementary particles [1]. Polar diatomic molecules have become the major players in this quest, since they offer an orders of magnitude larger enhancement [7, 10] of the ensuing energy shift than what could be achieved with an atom [11, 12]. This means that, for a given measurement on a molecular system, the possible magnitude of the electron EDM is constrained to a smaller value, or that the effect of a smaller electron EDM can be detected through the measurement. The corresponding enhancement factor is not accessible by experimental means and has to be determined—preferrably—via a molecular relativistic many-body calculation
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