Core Polarization of NH4Br:Cu2plus;

摘要

Analysis of the EPR spectrum of NH4Br:Cu2plus;single crystals has indicated that the unpaired electron is ind3z2minus;r2orbital. Both isotropic and anisotropic parts of the hyperfine interaction with the ligand nucleus have been obtained by simulating the EPR spectrum. It is observed that covalency has a very significant effect on the core polarization. The calculations have indicated that 3percnt; of 4scharacter is necessary to obtain a good value for the contact term.