CLOSED-SHELL INTERACTION IN SILVER AND GOLD CHLORIDES

Hartree-Fock and coupled-cluster calculations have been performed for cubic AgCl and for AuCl having a cubic or the observed structure with space group I4(1)/amd. Cohesive energies and lattice constants are in excellent agreement with experiment for AgCl; for AuCl we find good ag reement, and the experimental structure is correctly predicted to be l ower in energy than the cubic one. Electron-correlation effects on lat tice constants are very large, of up to 0.8 Angstrom for cubic AuCl. W e especially discuss the strength of the closed-shell interactions, an d for the first time a quantitative analysis of the so-called ''auroph ilic'' Au(I)-Au(I) interaction is presented in solids, (C) 1998 Americ an Institute of Physics. [S0021-9606(98)30830-2].