F-, FA- AND Z1-CENTER CALCULATIONS USING APPROXIMATE PSEUDOPOTENTIALS

The authors carried out variational calculations on F‐, FA‐, and Z1‐centers, using a technique which was proposed by Bartram, Stoneham, and Gash. To illustrate how the method works, ionization potentials of alkali atoms are calculated for different trial wave functions. Plausible criteria are used to limit the choice of wave functions in a manner which avoids the necessity of using experimentally determined parameters. The agreement with F‐, FA‐, and Z1‐data is good. For the Z1‐center, the experimentally favored so‐called model I is given further theoretical support. Moreover, there is found evidence for a possible displacement of the divalent cation impurity of the Z1‐complex. Copyright © 1969 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim