Large-scale multiconfiguration Hartree-Fock calculations of hyperfine-interaction constants for low-lying states in beryllium, boron, and carbon.

Abstract

Multiconfiguration Hartree-Fock (MCHF) calculations of hyperfine constants for the 2s2p $^{3}$P states of beryllium and the ground states of boron and carbon are reported. The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored. Using a systematic active-space MCHF approach, combined with large multireference configuration-interaction calculations, it is shown that hyperfine constants can be calculated very accurately. To reliably account for spin-polarization of the 1s and 2s shells in boron and carbon, three-particle effects had to be included in a systematic way. The relativistic, finite-nuclear-size- and finite-nuclear-mass-corrected values of the hyperfine constants are compared with experimental values and with the most accurate theoretical values obtained with other methods.