arXiv subjects

Malika Denis

Publications and source records attributed to Malika Denis.

6 recordsLinked to original sources

arXiv2022

Benchmarking of the Fock space coupled cluster method and uncertainty estimation: Magnetic hyperfine interaction in the excited state of BaF

We present an investigation of the performance of the relativistic multi-reference Fock-space coupled cluster (FSCC) method for predicting molecular hyperfine structure (HFS) constants, including a thorough computational study to estimate the associated uncertainties. In particular, we considered the $^{19}$F HFS constant in the ground and excited states of BaF. Due to a larger basis set dependence, the uncertainties on the excited state results (16-85%) were found to be significantly larger than those on the ground state constants ($\sim$2%). The ab initio values were compared to the recent experimental results, and good overall agreement within the theoretical uncertainties was found. This work demonstrates the predictive power of the FSCC method and the reliability of the established uncertainty estimates, which can be crucial in cases where the calculated property cannot be directly compared to experiment.

physics.atom-ph↗

arXiv2019

Enhanced $\mathcal{P,T}$-violating nuclear magnetic quadrupole moment effects in laser-coolable molecules

Nuclear magnetic quadrupole moments (MQMs), like intrinsic electric dipole moments of elementary particles, violate both parity and time-reversal symmetry and therefore probe physics beyond the Standard Model of particle physics. We report on accurate relativistic coupled cluster calculations of the nuclear MQM interaction constants in BaF, YbF, BaOH, and YbOH. We elaborate on estimates of the uncertainty of our results. The implications of experiments searching for nonzero nuclear MQMs are discussed.

physics.atom-ph↗

arXiv2019

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

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 an 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 $A^2Π_{1/2} \rightarrow X^2Σ^{+}_{1/2}$ 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 $B^2Σ^{+}_{1/2} \rightarrow X^2Σ^{+}_{1/2}$ 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 $A'^2Δ$ 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.

physics.atom-ph↗

arXiv2019

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

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. {\bf 119}, 133002 (2017)]. In this work we investigate the enhancement factor of the electric dipole moment of the electron ($E_\text{eff}$) in the triatomic monohydroxide molecules BaOH and YbOH within the high-accuracy relativistic coupled cluster method. The recommended $E_\text{eff}$ values of the two systems are 6.65 $\pm$ 0.15 GV/cm and 23.4 $\pm$ 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 $E_\text{eff}$ 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.

physics.atom-ph↗

arXiv2018

Measuring the electric dipole moment of the electron in BaF

We investigate the merits of a measurement of the permanent electric dipole moment of the electron ($e$EDM) with barium monofluoride molecules, thereby searching for phenomena of CP violation beyond those incorporated in the Standard Model of particle physics. Although the BaF molecule has a smaller enhancement factor in terms of the effective electric field than other molecules used in current studies (YbF, ThO and ThF$^+$), we show that a competitive measurement is possible by combining Stark-deceleration, laser-cooling and an intense primary cold source of BaF molecules. With the long coherent interaction times obtainable in a cold beam of BaF, a sensitivity of $5\times10^{-30}$ e$\cdot$cm for an $e$EDM is feasible. We describe the rationale, the challenges and the experimental methods envisioned to achieve this target.

physics.atom-ph↗

arXiv2016

Comment on "Theoretical study of thorium monoxide for the electron electric dipole moment search: Electronic properties of ${H}^3Δ_1$ in ThO"

We present an updated EDM effective electric field of $E_{\text{eff}} = 75.2\left[\frac{\rm GV}{\rm cm}\right]$ and the electron-nucleon scalar-pseudoscalar interaction constant $W_S=107.8$ [kHz] for the ${^3Δ}_1$ science state of ThO. The criticisms made in reference [J. Chem. Phys. 142, 024301 (2015)] are addressed and largely found to be unsubstantiated within the framework of our approach.

physics.atom-ph↗