Abstract
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 Ad = 86 MHz, which agree favorably well with some previous correlated calculations and experimental findings. The convergence behavior of the parameters A and Ad 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 ∼7%). Further, we believe that the theoretical estimates of some symmetry violating interaction constants like Wd can also be predicted with similar accuracy using the RASCI method.
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