Articles you may be interested inCopper doping of small gold cluster cations: Influence on geometric and electronic structure J. Chem. Phys. 135, 224305 (2011); 10.1063/1.3664307 Comment on "Molecular structure and dynamics of off-center Cu 2 + ions and strongly coupled Cu 2 + -Cu 2 + pairs in Ba F 2 crystals: Electron paramagnetic resonance and electron spin relaxation studies" [J.The absorption and magnetic circular dichroism spectra of 1 %-3% copper(II) doped into the cubic perovskite host KZnF3 are measured over the temperature range 1.8-300 K. Sharp magnetic dipole allowed transitions 2Eg(rs)--+2T2gCr7.rS) are observed together with accompanying vibrational fine structure. The spectra are interpreted on the basis of a tetragonally elongated Cu~ground state geometry which arises from strong lahn-Teller coupling. This results in a statistical distribution of three equivalent elongations which can undergo reorientation on the electron paramagnetic resonance time scale. The lahn-Teller coupling within the 2T 2g multiplet is partially quenched by spin-orbit coupling and the lowest Kramers doublet r7 has an octahedral geometry, while the higher lying r s state has a small tetragonal distortion. This system presents an excellent opportunity to study the spectroscopy of the copper(II) ion in a cubic environment.
The absorption, magnetic circular dichroism (MCD), and Zeeman spectra of K2CuF4 single crystals were measured below 5 K. An unambiguous assignment of the d-d transitions can be made from the experimental spectra. Two zero-phonon magnetic dipole origins were observed, and their energies, intensities, polarization properties, and MCD parameters agree with those given by a ligand field model for a tetragonally elongated complex. The extensive vibrational fine structure on one of the transitions has been partially analyzed. An electric dipole vibronic origin must be interpreted on the basis of a Z)4i factor group rather than the Dlh site symmetry of the CuF6*~chromophore.
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