Large multiconfigurational Hartree-Fock calculations on the hyperfine-structure constants of theLi72s2Sand 2p2Pstates

Accurate hyperfine-structure parameters for the ground and first excited states of lithium are reported. Hyperfine parameters are calculated from multiconfiguration Hartree-Fock (MCHF) wave functions using a recently written hyperfine-structure program, being a part of the MCHF Atomic Structure Package. Convergence of the hyperfine-strucure parameters is studied as the active set of orbitals is increased. The relativistic, finite-nuclear-size, and finite-nuclear-mass-corrected values of the magnetic hyperfine-structure constants of the 2s ${}_{}{}^2{}_{}{}^{}$ ${\mathit{S}}_{1/2}$ and 2p ${}_{}{}^2{}_{}{}^{}$ ${\mathit{P}}_{1/2,3/2}$ states of ${}_{}{}^7{}_{}{}^{}\mathrm{Li}$ were determiend to be ${\mathit{A}}_{1/2}$=401.70 MHz and ${\mathit{A}}_{1/2}$=45.94 MHz, ${\mathit{A}}_{3/2}$=3.098 MHz, respectively. The final values are compared with experiments and with the most reliable theoretical values obtained with other methods.