Premium
Multiple scattering approach to the XANES theory of alkali halide crystals. III. Comparison with the experimental X‐ray spectra
Author(s) -
Gegusin I. I.,
Datsyuk V. N.,
Novakovich A. A.,
Bugaev L. A.,
Vedrinskii R. V.
Publication year - 1986
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.2221340223
Subject(s) - xanes , halide , alkali metal , spectral line , scattering , cluster (spacecraft) , chemistry , atom (system on chip) , x ray , atomic physics , relaxation (psychology) , redistribution (election) , analytical chemistry (journal) , molecular physics , materials science , inorganic chemistry , physics , optics , social psychology , psychology , organic chemistry , chromatography , astronomy , politics , computer science , law , political science , embedded system , programming language
The XANES K‐spectra of six alkali halide crystals (LiF, NaF, KF, LiCl, NaCl, KCl) are calculated in the framework of multiple scattering (Green function) cluster approach. The core hole and other potential effects are studied. The 57‐atom cluster predictions that employ the suitable crystalline potential accounting for the core hole effects as it follows from the “atomic relaxation” model, provide satisfactory agreement with the experimental spectra. Generally the core hole influence reveals as the nondramatic redistribution of the oscillator strengths along the spectrum although the striking changes occur in the Li K‐spectra.