Physical Review A - Atomic, Molecular, and Optical Physics
Nonrelativistic energies for the low-lying states of lithium are calculated using the variational method in Hylleraas coordinates. Variational eigenvalues for the infinite nuclear mass case with up to 34020 terms are -7.478060323910147(1) a.u. for 1s22s2S, -7.35409842144437(1) a.u. for 1s23s2S, -7.31853084599891(1) a.u. for 1s24s2S, -7.41015653265241(4) a.u. for 1s22p2P, and -7.335523543524688(3) a.u. for 1s23d2D. The selection of the minimum set of angular momentum configurations is discussed, with the 2P and 3D states as examples to demonstrate the impact of various configurations on the variational energies. It is shown by numerical example that the second spin function (i.e., coupled to form a triplet intermediate state) has no significant effect on either the variational energies or the spin-dependent Fermi contact term. Results of greatly improved accuracy for the Fermi contact term are presented for all the states considered. © 2012 American Physical Society.
Lang, L. M.; Yan, Z. C.; Qiao, H. X.; and Drake, Gordon W. F.. (2012). Variational energies and the Fermi contact term for the low-lying states of lithium: Basis-set completeness. Physical Review A - Atomic, Molecular, and Optical Physics, 85 (5), 52513-1-52513-9.