Premium
Effective crystal potential from electronegativity viewpoint
Author(s) -
Koleżyński Andrzej,
Ptak Wiesław S.,
TkaczŚmiech Katarzyna
Publication year - 2002
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.10388
Subject(s) - electronegativity , binding energy , bulk modulus , chemistry , crystal (programming language) , thermodynamics , computational chemistry , atomic physics , physics , organic chemistry , computer science , programming language
The model based on the assumption of the existence of an interatomic distance dependent, local, effective crystal field applied to the alkaline metals and diamondlike structure crystals (C, Si, Ge, Sn) is presented. We applied the modified model to the calculation of the binding energy and the bulk modulus for the diamondlike crystals. The results of the calculation of the binding energy and the bulk modulus show that well‐chosen parameters allows reproduction of the proper values of the binding energy at the equilibrium position. The values of the effective charges and, based on them, electronegativity values show very good correlation with electronegativity values due to Görlich, Gordy, and Phillips, giving a method for comparison of the different a priori and a posteriori electronegativity scales. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003