Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

Abe, Masahide; Prasannaa, V. S.; Das, B. P.

doi:10.1103/physreva.97.032515

Cited by 41 publications

(64 citation statements)

References 61 publications

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“…where γ 0,5 are the standard Dirac matrices and p(i) is the momentum operator for electron i. The E eff calculations are performed in the framework of the finite field approach [29][30][31], recently extended to the E eff property [32,33]. In this approach we replace the electron EDM d e in H EDM by a perturbation parameter λ, and add it to the molecular Hamiltonian H (0) ,…”

Section: Methodsmentioning

confidence: 99%

Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules

et al. 2019

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Polyatomic polar molecules are promising systems for future experiments that search for violation of time-reversal and parity symmetries due to their advantageous electronic and vibrational structure, which allows laser cooling, full polarisation of the molecule, and reduction of systematic effects [I. Kozyryev and N.R. Hutzler, Phys, Rev. Lett. 119, 133002 (2017)]. In this work we investigate the enhancement factor of the electric dipole moment of the electron (E eff ) in the triatomic monohydroxide molecules BaOH and YbOH within the high-accuracy relativistic coupled cluster method. The recommended E eff values of the two systems are 6.65 ± 0.15 GV/cm and 23.4 ± 1.0 GV/cm, respectively. We compare our results with similar calculations for the isoelectronic diatomic molecules BaF and YbF, which are currently used in experimental search for P, T -odd effects in molecules. The E eff values prove to be very close, within about 1.5 % difference in magnitude between the diatomic and the triatomic compounds. Thus, BaOH and YbOH have a similar enhancement of the electron electric dipole moment, while benefiting from experimental advantages, and can serve as excellent candidates for next-generation experiments.

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Section: Methodsmentioning

confidence: 99%

Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules

et al. 2019

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“…The FCFs for the transition between the low-lying states of BaF were reported by Chen et al [18] using the Rydberg-Klein-Rees (RKR) approach, and by Karthikeyan et al [19] and Xu et al [20] within the Morse potential model (MPM). The DM of the ground state of BaF was also studied using the relativistic restricted active space approach combined with configuration interaction method (RASCI) [21], by relativistic coupled cluster method (RCCSD/RCCSD(T)) [22][23][24], and using relativistic effective core potential approach based on the restricted active space self-consistent-field theory (AREP-RASSCF) [25].…”

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

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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.

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“…[48]. Table 2 also presents our results for HgX, using FFCC [38]. We employed both the two-and the six-point formula, and the results did match perfectly.…”

Section: Mercury Halidesmentioning

confidence: 93%

“…This approach is expected to drastically improve the statistical sensitivity of an eEDM experiment [13,14]. We employed the FFCC method, and obtained −6.50 and −6.46 GV/cm, using LECC and FFCC respectively (see Table 2) [38]. We used QZ basis sets, from Dyall (and appended diffuse functions to it from Sapporo basis) [41,59] and BSE databases (cc-pV basis sets) [50], for Ba and F respectively.…”

Section: Bafmentioning

confidence: 99%

The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules

Prasannaa

Sunaga

Abe

et al. 2019

Atoms

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In this review article, we survey some of our results pertaining to the search for the electric dipole moment of the electron (eEDM), using heavy polar molecules. In particular, we focus on the relativistic coupled cluster method (RCCM) and its applications to eEDM searches in YbF, HgX (X = F, Cl, Br, and I), BaF, HgA (A = Li, Na, and K), and YbOH. Our results are presented in a systematic manner, by first introducing the eEDM and its measurement using molecules, the importance of relativistic many-body theory, and finally our results, followed by future prospects.

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Application of the finite-field coupled-cluster method to calculate molecular properties relevant to electron electric-dipole-moment searches

Cited by 41 publications

References 61 publications

Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules

Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules

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

The Role of Relativistic Many-Body Theory in Electron Electric Dipole Moment Searches Using Cold Molecules

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