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A Calculation of the Wavefunction and Isotropic Hyperfine Structure Constants of the U 2 ‐centre in NaCl and KCl
Author(s) -
Sammel B.
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.19690340142
Subject(s) - hyperfine structure , wave function , isotropy , distortion (music) , ion , crystal (programming language) , chemistry , atomic physics , physics , quantum mechanics , amplifier , optoelectronics , cmos , computer science , programming language
The wavefunction of the U 2 ‐centre is determined by a variational procedure taking into account the charge distribution of the nearest neighbour ions. All wavefunctions concerned are mutually orthogonalized using a combined Schmidt‐Löwdin procedure. The influence of the 2‐centre exchange integral and of a possible distortion of the crystal near the centre is discussed. The isotropic hyperfine and superhyperfine structure constants are calculated.