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Electric center of gravity of overlap charge distribution in impurity‐doped ionic crystals
Author(s) -
Satoh Mitsuo,
Taki Toshihiko
Publication year - 2009
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.560180858
Subject(s) - impurity , ion , point particle , lattice energy , lattice (music) , center of gravity , madelung constant , doping , chemistry , halide , charge density , alkali metal , ionic bonding , ionic potential , atomic physics , condensed matter physics , physics , crystal structure , quantum mechanics , crystallography , inorganic chemistry , management , acoustics , economics
The electric center of gravity (ECG) of the first‐neighbor or second‐neighbor overlap charge distribution in several alkali‐halide crystals doped with monovalent impurity ions is calculated including its dependence on the internuclear distance. The Madelung potentials at this ECG due to the point charges on the normal lattice sites are computed except the contributions from the overlapping ions nearest to the ECG, in order to exclude the two‐body potentials. These Madelung potentials are used in the calculation of the three‐body potentials in the Ra‐Abarenkov‐Antonova model.