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Cluster Calculations of Alkaline‐Earth Fluorides by the MSXα Method
Author(s) -
Bielschowsky C. E.,
Maffeo B.
Publication year - 1982
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.2221100130
Subject(s) - alkaline earth metal , cluster (spacecraft) , boundary (topology) , coupled cluster , computational physics , atomic physics , chemistry , materials science , physics , mathematics , molecule , mathematical analysis , alkali metal , computer science , quantum mechanics , programming language
The MSXα method is employed to calculate the electronic structure of clusters representing CaF 2 , SrF 2 , and BaF 2 perfect crystals. Interband energy intervals are calculated and compared with experimental data, when two different boundary conditions are employed. It is shown that the commonly used “Watson model” produces results in systematically poorer agreement with experiment.