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UHF MC INDO Calculations of the Interstitial Hydrogen in Alkali Halides
Author(s) -
Matos Maria
Publication year - 1987
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.2221410205
Subject(s) - ionic bonding , crystal (programming language) , atomic physics , chemistry , hydrogen atom , atomic orbital , hyperfine structure , alkali metal , atom (system on chip) , molecular orbital , halide , electronic structure , electronic band structure , molecular physics , ion , computational chemistry , condensed matter physics , inorganic chemistry , physics , molecule , group (periodic table) , organic chemistry , quantum mechanics , computer science , programming language , electron , embedded system
The applicability of a general scheme of parametrization of semiempirical methods for ionic crystalline systems is investigated in the study of pure LiF, NaF, LiCl, and NaCl crystals using different molecular clusters, and in the investigation of optical and magnetic hyperfine properties of the interstitial hydrogen (U 2 ‐center) in these crystals. MC‐INDO (for the pure crystal) and UHF MC‐INDO (for the defect) calculations are performed to investigate the band crystalline structure and to estimate the U 2 ‐band absorption peak energy and the electronic spin density at the nucleus of the interstitial atom. It is shown that the procedure of scaling the defect Slater‐type orbitals (STO) is not appropriate for the U 2 ‐center and that this fact is related to the covalent nature of the binding of the interstitial atom to the crystal.