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Self‐Consistent Local Orbitals for Silver Halide Crystals
Author(s) -
Mickish D. J.,
Kunz A. B.
Publication year - 1976
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.2220730117
Subject(s) - atomic orbital , halide , atomic physics , wave function , formalism (music) , ion , orbital hybridisation , complete active space , physics , chemistry , electron , molecular physics , molecular orbital theory , quantum mechanics , inorganic chemistry , musical , art , visual arts
Self‐consistent local orbitals are reported for the crystals AgF, AgCl, and AgBr. The formalism of Adams and Gilbert, expanded to first order in overlap, is used. All relativistic effects are neglected. Only small changes in the Ag + one‐electron wavefunctions are found in going from the ion to the solid‐state local orbitals but large changes are observed in the halide wave functions. Changes in the ion local orbitals and the surrounding environment are traced during the self‐consistency process.