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Effective crystal field approach to the binding energy calculation of alkaline metals
Author(s) -
Koleżzyńnski A.,
Ptak W. S.,
Tkaczśmiech Katarzyna
Publication year - 1994
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.560520207
Subject(s) - radius , ionization energy , ionization , atomic radius , effective nuclear charge , crystal (programming language) , energy (signal processing) , binding energy , wave function , function (biology) , charge density , field (mathematics) , electron , atomic physics , charge (physics) , chemistry , physics , quantum mechanics , ion , mathematics , computer security , evolutionary biology , computer science , pure mathematics , programming language , biology
A method of description of a crystalline solid is presented and discussed in the light of the variational method. The proposed method refers to the muffin‐tin cellular method but it is formulated in the language of electron density, without referring to wave‐function treatment. Model calculations of p ‐dependent binding energy for alkaline metals have been performed. The results show that the proper adjustment of the effective charge of atomic core z eff parametrizing the electron density in the cell allows one to reproduce exact values of binding energy at the equilibrium distance. The numerical results prove that the dependence between the charge z eff and the radius of the cell R MT may be represented by the functión z eff = (2 1 ) 1/2 (1 + B exp(‐ AR MT )), where A and B are numerical parameters changing with high regularity throughout the period and I denotes the first ionization energy. © 1994 John Wiley & Sons, Inc.