Systematic study of relativistic and chemical enhancements of $\mathcal{P},\mathcal{T}$-odd effects in polar diatomic radicals

Abstract

Polar diatomic molecules that have, or are expected to have a ${}^2{\Sigma }_{1/2}$-ground state are studied systematically with respect to simultaneous violation of parity $\mathcal{P}$ and time-reversal $\mathcal{T}$ with numerical methods and analytical models. Enhancements of $\mathcal{P},\mathcal{T}$-violating effects due to an electric dipole moment of the electron (eEDM) and $\mathcal{P},\mathcal{T}$-odd scalar-pseudoscalar nucleon-electron current interactions are analyzed by comparing trends within columns and rows of the periodic table of the elements. For this purpose electronic structure parameters are calculated numerically within a quasi-relativistic zeroth order regular approximation (ZORA) approach in the framework of complex generalized Hartree-Fock (cGHF) or Kohn-Sham (cGKS). Scaling relations known from analytic relativistic atomic structure theory are compared to these numerical results. Based on this analysis, problems of commonly used relativistic enhancement factors are discussed. Furthermore the ratio between both $\mathcal{P},\mathcal{T}$-odd electronic structure parameters mentioned above is analyzed for various groups of the periodic table. From this analysis an analytic measure for the disentanglement of the two $\mathcal{P},\mathcal{T}$-odd electronic structure parameters with multiple experiments in dependence of electronic structure enhancement factors is derived.

arXiv comment21 pages, 8 figures, 4 tables and supplementary material; reference added, abbreviation in table I explained, symbol in table II defined, table count corrected, designation of electronic states specified

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