ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 zeff 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 zeff and the radius of the cell RMT may be represented by the functión zeff = (21)1/2(1 + B exp(-ARMT)), 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.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520207
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