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Semiempirical calculations on WO 3 and M X WO 3 crystals (M = H, Li, Na)
Author(s) -
Stashans Arvids,
Lunell Sten
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:3<729::aid-qua14>3.0.co;2-#
Subject(s) - supercell , monoclinic crystal system , tungsten trioxide , tungsten , crystallography , materials science , differential (mechanical device) , trioxide , chemistry , molecular physics , computational chemistry , crystal structure , physics , thermodynamics , sulfur , thunderstorm , meteorology , metallurgy
The monoclinic structure of tungsten trioxide WO 3 has been studied by combining a modified intermediate neglect of differential overlap (INDO) method and the supercell model. The fitted semiempirical parameters describe very well the features of the band structure and crystal structure. Calculations of H, Li, and Na impurities in a WO 3 crystal have been performed to study the absorption spectra and the equilibrium geometries of intercalated impurities. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 729–735, 1997