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F‐, F A ‐ and Z 1 ‐Center Calculations Using Approximate Pseudopotentials
Author(s) -
Weber W.,
Dick B. G.
Publication year - 1969
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.19690360236
Subject(s) - center (category theory) , wave function , ionization , displacement (psychology) , atomic physics , limit (mathematics) , divalent , physics , alkali metal , impurity , ion , chemistry , mathematics , mathematical analysis , quantum mechanics , crystallography , psychology , organic chemistry , psychotherapist
The authors carried out variational calculations on F‐, F A ‐, and Z 1 ‐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‐, F A ‐, and Z 1 ‐data is good. For the Z 1 ‐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 Z 1 ‐complex.