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The Electrostatic Potential Above the 100 Surface Plane of a f.c.c. Ionic Crystal with a Continuous Electron Chargè Distribution
Author(s) -
Ephraim A. Ben,
Folman M.
Publication year - 1982
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.198200073
Subject(s) - chemistry , charge density , ionic bonding , electron , crystal (programming language) , ionic potential , ion , point particle , electric field , surface charge , plane (geometry) , electrostatics , atomic physics , charge (physics) , electron density , molecular physics , physics , classical mechanics , quantum mechanics , geometry , mathematics , organic chemistry , computer science , programming language
The electrostatic potential above the 100 surface plane of a f.c.c. ionic crystal has been calculated using a point charge distribution for the positive nuclei and a continuous charge density distribution for electrons. The continuous electron charge distribution has been obtained from the known results of a Fourier crystal structure analysis. The results for the electric field and its different gradients are compared with those obtained from the Lennard‐Jones and Dent model (point charge distributions for both the positive and negative ions). It has been found that the two models lead to significant differences of the electrostatic potentials and their derivatives.