<i>Ab initio</i>study of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

Kudashov, A. D.; Petrov, A. N.; Skripnikov, L. V.; Mosyagin, N. S.; Isaev, T. A.; Berger, Robert; Титов, А. В.

doi:10.1103/physreva.90.052513

Cited by 95 publications

(121 citation statements)

References 51 publications

(66 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The reasonable agreement between cGHF/cGKS-ZORA and four component coupled cluster calculations 36,37 for W d and W s was discussed elsewhere. 19,20,36 Our present values for W d and W s differ in the last reported digit from the results in Refs. 19 and 20 as we consider herein a different isotope of Ra.…”

Section: Paramagnetic Molecules: Rafsupporting

confidence: 57%

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Gaul

Berger

2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained within the zeroth order regular approximation (ZORA). The wide applicability of the scheme is demonstrated for the calculation of parity (P) and time-reversal (T ) symmetry violating properties, which are important for searches of physics beyond the standard model of particle physics. The quality of the ZORA results is shown exemplarily for the molecules RaF and TlF by comparison to data from fourcomponent calculations as far as available. Finally, the applicability of RaF in experiments that search for P, T -violation not only in the electronic but also in quark sector is demonstrated.

show abstract

Section: Paramagnetic Molecules: Rafsupporting

confidence: 57%

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Gaul

Berger

2020

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Taking into account the results from Table I and our earlier studies within the two-step procedure and the coupled-clusters approach (e.g., see [26,36]) of E eff , W T ,P , and A || we expect that the theoretical uncertainty for our final values is smaller than 7%. 064501-2 [6,8] 3.5 ± 0.3 10 147 −7264 a SCF, self-consistent field.…”

Section: Resultsmentioning

confidence: 79%

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

et al. 2014

Self Cite

View full text Add to dashboard Cite

The relativistic coupled-clusters method combined with the generalized relativistic effective core potential approach and nonvariational one-center restoration technique is applied to evaluation of parameters of the spin-rotational effective Hamiltonian in lead monofluoride to study the effects of violation of time-reversal invariance (T ) and space parity (P ) in PbF. The obtained hyperfine structure constants, A || = 9942 MHz and A ⊥ = −7174 MHz, are stable with respect to the improvement of the correlation treatment, and they are in very good agreement with the experimental data, A || = 10 147 MHz and A ⊥ = −7264 MHz [R. Phys. Rev. A 84, 022508 (2011); A. N. Petrov, L. V. Skripnikov, A. V. Titov, and R. J. Mawhorter, ibid. 88, 010501(R) ( 2013)]. This is essential to the important task of verifying the value of effective electric field E eff = 40 GV/cm, the parameter of P -odd interaction W P = −1213 Hz, and the parameter of T ,P -odd pseudoscalar-scalar electron-nucleus interaction W T ,P = 91 kHz, which are of primary interest in the Brief Report.

show abstract

“…RaF, the heavier homologue of BaF, was also proposed for laser-cooling and for use in experiments to search for physics beyond the Standard Model. Its spectroscopic properties were investigated within the relativistic Hartree-Fock and the density functional theory methods [74][75][76][77][78], and using the relativistic coupled cluster approach [79]. This molecule, along with the lighter BeF and MgF, is, however, outside the scope of the present work.…”

Section: Previous Investigationsmentioning

confidence: 99%

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Hao

Pašteka

Visscher

et al. 2019

The Journal of Chemical Physics

View full text Add to dashboard Cite

The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of the electron in a slow beam of cold barium fluoride molecules [Eur. Phys. J. D, 72, 197 (2018)]. Knowledge of molecular properties of BaF is thus needed to plan the measurements and in particular to determine the optimal laser-cooling scheme. Accurate and reliable theoretical predictions of these properties require incorporation of both high-order correlation and relativistic effects in the calculations. In this work theoretical investigations of the ground and the lowest excited states of BaF and its lighter homologues, CaF and SrF, are carried out in the framework of the relativistic Fock-space coupled cluster (FSCC) and multireference configuration interaction (MRCI) methods. Using the calculated molecular properties, we determine the Franck-Condon factors (FCFs) for the A 2 Π 1/2 → X 2 Σ + 1/2 transition, which was successfully used for cooling CaF and SrF and is now considered for BaF. For all three species, the FCFs are found to be highly diagonal. Calculations are also performed for the B 2 Σ + 1/2 → X 2 Σ + 1/2 transition recently exploited for laser-cooling of CaF; it is shown that this transition is not suitable for laser-cooling of BaF, due to the non-diagonal nature of the FCFs in this system. Special attention is given to the properties of the A 2 ∆ state, which in the case of BaF causes a leak channel, in contrast to CaF and SrF species where this state is energetically above the excited states used in laser-cooling. We also present the dipole moments of the ground and the excited states of the three molecules and the transition dipole moments (TDMs) between the different states. Finally, using the calculated FCFs and TDMs we determine that the A 2 Π 1/2 → X 2 Σ + 1/2 transition is suitable for transverse cooling in BaF.

show abstract

Ab initiostudy of radium monofluoride (RaF) as a candidate to search for parity- and time-and-parity–violation effects

Cited by 95 publications

References 51 publications

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics

Search for parity- and time-and-parity–violation effects in lead monofluoride (PbF):Ab initiomolecular study

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Contact Info

Product

Resources

About