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A quantum‐mechanical calculation of the dynamic structure factors of magnesium difluoride
Author(s) -
Azavant Patrick,
Lichanot Albert,
Rerat Michel,
Pisani Cesare
Publication year - 1998
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(1996)58:4<419::aid-qua11>3.0.co;2-x
Subject(s) - difluoride , ab initio , anisotropy , amplitude , normalization (sociology) , vibration , quantum , chemistry , magnesium , crystal structure , mean square , displacement (psychology) , matrix (chemical analysis) , computational chemistry , molecular physics , atomic physics , physics , quantum mechanics , crystallography , mathematics , mathematical analysis , inorganic chemistry , psychology , sociology , anthropology , psychotherapist , organic chemistry , chromatography
Ab initio calculations of dynamic structure factors are performed with a methodology that requires the crystalline density matrix determined by the periodic Hartree‐Fock CRYSTAL code. Amplitudes and orientations of the atomic vibrations are fixed by the mean‐square displacements available in the literature. This method, which is here upgraded so as to satisfy normalization conditions, gives rise, for any temperature T, to a “dynamic” density matrix different from the static one. An application to the calculation of the dynamic structure factors of magnesium difluoride (MgF 2 ), which has anisotropic mean‐square displacement tensors, is proposed and compared with experiments at 298 K. © 1996 John Wiley & Sons, Inc.