Optical Absorption and Electronic Structure of NaCl:Ag+. A Multiple Scattering Xα Study of the (AgCl6)5− Cluster

A multiple scattering Xα calculation is performed on the (AgCl6)5− cluster in order to study the electronic structure of the Ag+ impurity center in NaCl. The optical absorption spectrum is compared to theory and new symmetry assigments are made. The temperature dependence of the absorption bands is analysed and the Jahn‐Teller stabilization energy of the Ag+ excited state is measured.