CONFIGURATION-INTERACTION IN PRCL3

A program for the resolution of two-electron configurations defined on a multi-configuration /SWJM(j)] basis is described. It is utilized fo r the resolution of the electronic structure of pr(3+) in PrCl3. Gener al formulas for the calculation of the electrostatic, spin-orbit and c rystal field interactions are given. Results involving 4f(2) + 4f5d 4f6p interaction are compared with calculations involving 4f(2) + 4f5d or 4f(2) being considered, the diagonalisation of the 4f(2) + 4f6p ma trix is the ''cheapest'' solution leading to an improved experimental/ calculated energy level fit. (C) 1997 Elsevier Science Ltd.