Application of the Finite Field Coupled Cluster Method to Calculate Molecular Properties Relevant to Electron Electric Dipole Moment Searches

Abstract

Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy of molecular experiment and theory. Recent advances in experiment in this field have motivated us to implement a finite field coupled cluster approach (FFCC). This work has distinct advantages over the theoretical methods that we had used earlier in the analysis of eEDM searches. We used the relativistic FFCC to calculate molecular properties of interest to eEDM experiments, that is, the effective electric field (Eeff), and the permanent electric dipole moment (PDM). We theoretically determine these quantities for the alkaline earth monofluorides (AEMs), the mercury monohalides (HgX), and PbF. The latter two systems, as well as BaF from the AEMs, are of interest to eEDM searches. We also report the calculations of the properties using a relativistic coupled cluster approach with single, double, and partial triples' excitations, which is considered to be the gold standard of electronic structure calculations. We also present a detailed error estimate, including errors that stem from the choice of basis sets, and higher order correlation effects.

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Cited by in corpus (18)

• Measuring the electric dipole moment of the electron in BaF
• High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling
• Opportunities for Fundamental Physics Research with Radioactive Molecules
• Enhancement factor for the electric dipole moment of the electron in the BaOH and YbOH molecules
• Enhanced sensitivity of the electron electric dipole moment from YbOH: The role of theory
• Hyperfine structure constants on the relativistic coupled cluster level with associated uncertainties
• Systematic study and uncertainty evaluation of $P,T$-odd molecular enhancement factors in BaF
• Merits of Heavy-Heavy Molecules for Electron Electric Dipole Moment Searches
• Calculations of Time-Reversal Symmetry Violation Sensitivity Parameters Based on Analytic Relativistic Coupled-Cluster Gradient Theory
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• Ultracold mercury-alkali molecules for electron electric dipole moment searches
• Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
• Relativistic coupled-cluster investigation of parity (P) and time-reversal (T) symmetry violations in HgF
• Enhancement of parity-violating energy difference of H${}_2$X${}_2$ molecules by electronic excitation
• Relativistic Exact Two-Component Coupled-Cluster Study of Molecular Sensitivity Factors for Nuclear Schiff Moments
• Ab initio calculations of permanent dipole moments and dipole polarizabilities of alkaline-earth monofluorides
• Relativistic calculations of molecular electric dipole moments of singly charged aluminium monohalides
• Calculations of P and T -odd interaction constants of alkaline-earth monofluorides using KRCI method