A quantum-mechanical calculation of the dynamic structure factors of magnesium difluoride

Abstract : 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 (MgF2), which has anisotropic mean-square displacement tensors, is proposed and compared with experiments at 298 K. © 1996 John Wiley & Sons, Inc.
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Article dans une revue
International Journal of Quantum Chemistry, 1996, 58 (4), pp.419-429
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Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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  • HAL Id : hal-01610619, version 1

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P. Azavant, A. Lichanot, Michel Rérat, C. Pisani. A quantum-mechanical calculation of the dynamic structure factors of magnesium difluoride. International Journal of Quantum Chemistry, 1996, 58 (4), pp.419-429. 〈hal-01610619〉

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