Calculation of P,T-odd interaction constant of PbF using Z-vector method in the relativistic coupled-cluster framework

TL;DR

This paper calculates the P,T-odd interaction constant of PbF using a relativistic coupled-cluster Z-vector method, providing insights into electron EDM experiments and the importance of core electrons in molecular properties.

Contribution

It introduces a relativistic coupled-cluster Z-vector approach to accurately compute P,T-odd constants and molecular properties of PbF, emphasizing core electron contributions.

Findings

Calculated effective electric field for PbF relevant to electron EDM searches.

Demonstrated the significance of core electrons in AIC properties.

Validated wave function accuracy through molecular dipole and hyperfine constant calculations.

Abstract

The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single- and double- excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A$_\|$) of $^{207}$Pb in PbF to test the accuracy of the wave function obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound (AIC)" properties.