Premium
Halogénures Alcalins: Un Modèle Incluant une Délocalisation à Courte Distance Application à la Stabilité Relative des Divers Arrangements Cristallins
Author(s) -
Marinelli Andre Julg Et Francis
Publication year - 1976
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/qua.560100614
Subject(s) - halogen , valence (chemistry) , chemistry , delocalized electron , atomic orbital , valence electron , ion , atomic physics , crystallography , electron , metal , crystal (programming language) , physics , alkyl , organic chemistry , quantum mechanics , computer science , programming language
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.