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A Calculation of the Electronic Properties of the F′ Center in KCl
Author(s) -
Strozier J. A.,
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.19690310124
Subject(s) - hamiltonian (control theory) , eigenvalues and eigenvectors , atomic physics , physics , polarization (electrochemistry) , center (category theory) , square (algebra) , molecular physics , chemistry , quantum mechanics , geometry , mathematics , crystallography , mathematical optimization
The electronic properties of the F′ center in KCl were calculated by a variational procedure using a Hamiltonian which approximates the effects of polarization and correlation. The trial functions were orthogonalized to nearest and next nearest neighbor core functions. Values of −1.05 eV for the F′ maximum absorption and −0.49 eV for the thermal dissociation energy were obtained. By approximating the continuum states of the ionized F′ center by eigenstates of an appropriately chosen spherical square well, the shape of the F′ center by eigenstates of an appropriately chosen spherical square well, the shape of the F′ band itself was also calculated and the results compared with Lütys experimental data of F′ absorption in KCl. Fair agreement was obtained.