Cu and Ag as one-valence-electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations

Abstract

Semiempirical pseudopotentials, representing singly ionized X+ cores, have been adjusted for the Cu and Ag atoms. Polarization of the X+ cores (including core-valence correlation) is explicitly taken into account. Deviations of (unpolarized) core interactions, X+–X+ and X+–H+, from point-charge behavior are treated at the SCF level. Valence correlation is included within the framework of the spin-density functional formalism. Results are given (i) for atomic dipole polarizabilities and electron affinities, (ii) for bond lengths and dissociation and ionization energies of the diatomics XHm+ and Xm+2 (X=Cu, Ag; m=0, 1). The accuracy of our results for the dimers is 0.1 eV for binding energies and 0.05 Å for bond lengths. In contrast to the situation for the alkali dimers, Cu+2 and Ag+2 prove to be less strongly bound than the corresponding neutral dimers.