THE POSSIBILITY OF A SPLIT INTERSTITIAL SILVER ION IN AGCL

Hartree-Fock calculations treating the normal and split interstitial g eometries for the interstitial silver ion at low temperature in AgCl h ave been performed. Several different embedded cluster models having d ifferent sizes, basis sets, and treatments of lattice polarization and electron correlation were studied. We found that the split interstiti al geometry was favoured by up to a few tenths of an electronvolt, wit h the greatest relative stability occurring with the most. extensive b asis sets and with treatment of electron correlation. This species has a calculated bond length of 2.36 Angstrom and is not a deep electron trap in AgCl.