Halogénures Alcalins: Un Modèle Incluant une Délocalisation à Courte Distance Application à la Stabilité Relative des Divers Arrangements Cristallins
✍ Scribed by Andre Julg Et Francis Marinelli
- Publisher
- John Wiley and Sons
- Year
- 1976
- Tongue
- English
- Weight
- 596 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
Abstract
The introduction of symmetry‐adapted hybrid atomic orbitals on the metallic atoms allows us to divide the crystal into elementary cells which contain 8 valence electrons each. These cells are described by linear combinations of the halogen valence shell s and p orbitals and the hybrid orbitals of the nearest metallic atoms which point to the halogen. The electronic delocalization of the halogen ions is very weak (⩽0.02) for: LiF, NaF, KF, LiCl, NaCI, and KCI. The cell energy in the crystal is obtained by using a first‐order perturbative treatment. In agreement with experiment, the f.c.c. type is found more stable than the b.c.c. or the blende type.