Journal of Chemical Physics, Vol.109, No.6, 2339-2345, 1998
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 agreement, and the experimental structure is correctly predicted to be lower in energy than the cubic one. Electron-correlation effects on lattice constants are very large, of up to 0.8 Angstrom for cubic AuCl. We especially discuss the strength of the closed-shell interactions, and for the first time a quantitative analysis of the so-called "aurophilic" Au(I)-Au(I) interaction is presented in solids,
Keywords:COHESIVE ENERGIES;HARTREE-FOCK;ABINITIO;AGCL;PSEUDOPOTENTIALS;SEMICONDUCTORS;POTENTIALS;AGBR;2ND;MGO