Self-consistent field, with exchange, for Cu +

Abstract

Solutions of Fock’s equations for the self-consistent field of a many-electron atom, including exchange effects, have already been carried out for several atoms by Fock and Petrashen and the present authors. The heaviest atom for which results of such calculations have previously been published is Cl - ; Cu + was selected as the next atom for which to attempt the solution of Fock’s equations, for the following reasons. As already pointed out in Paper IV, the results of the solution of Fock’s equations are most interesting for atoms for which exchange effects are large; the self-consistent field without exchange, which is an almost necessary preliminary to the solution of Fock’s equation, had already been worked out for Cu + , and from this work it was known that the (3 d ) 10 group of Cu + is very sensitive to the atomic field, so that it is likely to be con­siderably affected by the inclusion of exchange terms in the equations. Further, in view of the interest of Cu from the point of view of metal theory, it is desirable to have as good wave functions for Cu + as possible, particularly for the outer groups, which are those likely to be most affected by the inclusion of exchange terms in the equation from which they are determined. The number of radial wave functions involved in the normal con­figuration of Cu + is perhaps almost the largest for which a complete solution of Fock’s equations is practicable, for the following reason.