Electric-dipole hyperfine matrix elements of the ground state of the TlF molecule in the Dirac - Fock approximation

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Abstract
Basis-set all-electron Dirac - Fock calculations for the ground state of the molecule are presented. Four-component molecular spinors are taken to be linear combinations of kinetically balanced spherical Gaussian spinors centred on the nuclei. The nuclei are modelled as spherical Gaussian distributions of positive charge. An uncontracted basis set with 28s, 28p, 12d and 8f basis spinors on the Tl centre, and 22s and 16p basis spinors on the F centre, yields an equilibrium bond length of ; the dissociation energy is found to be ; experimental values are, respectively, and . Hinds and Sandars have shown that the electronic contributions to the hyperfine interaction due to a nonzero proton electric-dipole moment (EDM) can be characterized by two matrix elements and , respectively, arising from nuclear structure and extent, and magnetic interactions. The best estimates of these quantities from the models of the present paper are and .