THE USE OF GAUSSIAN SPINORS IN RELATIVISTIC ELECTRONIC-STRUCTURE CALCULATIONS - THE EFFECT OF THE BOUNDARY OF THE FINITE NUCLEUS OF UNIFORMPROTON CHARGE-DISTRIBUTION

The ground-state electronic energies of hydrogen-like ions are compute d by solving the matrix Dirac equation in large basis sets of Gaussian spinors to compare the accuracy of the expansion method with that of Desclaux's finite-difference and Matsuoka's matching equation methods. The nuclei are approximated as spheres of uniform charge distribution . We examine in detail the quality of the computed spinors in the vici nity of the nuclear boundary where relativistic dynamics is also impor tant. (C) 1997 Elsevier Science B.V.