Zeroth order regular approximation approach to electric dipole moment interactions of the electron

Abstract

A quasi-relativistic two-component approach for an efficient calculation of $\mathcal{P},\mathcal{T}$-odd interactions caused by a permanent electric dipole moment of the electron (eEDM) is presented. The approach uses a (two-component) complex generalized Hartree-Fock (cGHF) and a complex generalized Kohn-Sham (cGKS) scheme within the zeroth order regular approximation (ZORA). In applications to select heavy-elemental polar diatomic molecular radicals, which are promising candidates for an eEDM experiment, the method is compared to relativistic four-component electron-correlation calculations and confirms values for the effective electrical field acting on the unpaired electron for RaF, BaF, YbF and HgF. The calculations show that purely relativistic effects, involving only the lower component of the Dirac bi-spinor, are well described by treating only the upper component explicitly.

10 pages, 4 tables, supplementary material

References in corpus (9)

• Candidate molecular ions for an electron electric dipole moment experiment
• Ab initio study of radium monofluoride, RaF, as a candidate to search for P- and T,P- violation effects
• Theoretical study of ThF${}^{+}$ in the search for T,P-violation effects: Effective state of a Th atom in ThF${}^{+}$ and ThO compounds
• Application of a Relativistic Coupled-Cluster Theory to the Effective Electric Field in YbF
• Mercury Monohalides: Suitability for Electron Electric Dipole Moment Searches
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• Proposal for a sensitive search for electric dipole moment of electron with matrix-isolated radicals
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Cited by in corpus (17)

• Measuring the electric dipole moment of the electron in BaF
• Laser-coolable polyatomic molecules with heavy nuclei
• Opportunities for Fundamental Physics Research with Radioactive Molecules
• Ab initio study of parity and time-reversal violation in laser-coolable triatomic molecules
• Systematic study of relativistic and chemical enhancements of $\mathcal{P},\mathcal{T}$-odd effects in polar diatomic radicals
• Systematic study and uncertainty evaluation of $P,T$-odd molecular enhancement factors in BaF
• Toolbox approach for quasi-relativistic calculation of molecular properties for precision tests of fundamental physics
• Merits of Heavy-Heavy Molecules for Electron Electric Dipole Moment Searches
• Pinning down electron correlations in RaF via spectroscopy of excited states and high-accuracy relativistic quantum chemistry
• Parity nonconserving interactions of electrons in chiral molecules with cosmic fields
• Relativistic coupled-cluster study of BaF in search of $\mathcal{C}\mathcal{P}$ violation
• Ab initio study and assignment of electronic states in molecular RaCl
• Relativistic and QED corrections to one-bond indirect nulcear spin-spin couplings in X${}_2^{2+}$ and X${}_3^{2+}$ ions (X = Zn, Cd, Hg)
• Global analysis of CP-violation in atoms, molecules and role of medium-heavy systems
• $\mathcal{C}\mathcal{P}$-violation sensitivity of closed-shell radium-containing polyatomic molecular ions
• $\mathcal{P},\mathcal{T}$-odd effects in YbCu, YbAg and YbAu
• Calculations of P and T -odd interaction constants of alkaline-earth monofluorides using KRCI method