Re-appraisal of the hyperfine-structure constants in YbF: relativistic configuration interaction approach

摘要

Ab initio calculation of the spin rotational Hamiltonian parameters A and Ad has been performed using a fully-relativistic restricted active space (RAS) configuration interaction (CI) method for the YbF molecule. These calculations lead to the results for the hyperfine-structure constants as A = 6725 MHz, and A(d) = 86 MHz, which agree favorably well with some previous correlated calculations and experimental findings. The convergence behavior of the parameters A and A(d) with respect to the size of the active space and basis set has been tested satisfactorily for the reliability of the present results (within an uncertainty of similar to 7%). Further, we believe that the theoretical estimates of some symmetry violating interaction constants like W-d can also be predicted with similar accuracy using the RASCI method.