ACCURATE DETERMINATION OF THE FERMI-CONTACT INTERACTION IN ATOMIC LITHIUM

We report a fully converged calculation of the Fermi-contact interacti on of the lithium atom, yielding 2.90592 + 0.00008 a.u., in excellent agreement with the experimental value of 2.906052 +/- 0.0001 a.u. The calculated result is obtained from a minimizing convergent sequence of spin densities constructed from variationally optimized configuration interaction wave functions. The apparent conflict between the two exp erimental values reported in the literature is discussed. We suggest t hat analogous variational convergent schemes could be used for the cal culation of atomic and molecular properties in general. (C) 1998 Elsev ier Science B.V. All rights reserved.