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Molecular Cluster‐INDO Calculations of Substitutional Defects inAlkali Halides
Author(s) -
Matos Maria,
Maffeo B.
Publication year - 1984
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.2221240235
Subject(s) - cluster (spacecraft) , halide , crystal (programming language) , chemistry , atom (system on chip) , atomic physics , nucleus , electron , spin (aerodynamics) , absorption (acoustics) , electronic band structure , electronic structure , molecular physics , crystallography , computational chemistry , physics , condensed matter physics , inorganic chemistry , quantum mechanics , optics , thermodynamics , biology , microbiology and biotechnology , computer science , programming language , embedded system
The one electron level structure of LiF, NaF, LiCl, and NaCl crystals containing F and U centers and of NaCl crystal containing U 3 centers are calculated using the INDO method and the molecular cluster (MC) approximation, with special emphasis in parameterisation. Spin polarisation is considered in the unrestricted Hartree Fock formulation of the method. The Fand U band transition energies are estimated using a limited configuration interaction (CI) calculation, and the electronic mechanism involved in the U 3 absorption band are also examined. A rough estimation is made of the spin density at the substitutional H atom nucleus in NaCl.