ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
A method for finding the chemical potential for an electronic system with density ρ = Σρi represented within the Kohn-Sham approximation is proposed. To find the chemical potential of the system under consideration, we propose to refer to the definition μ = δE/δρ and to apply the mathematical properties of functional derivatives. Particularly, in the case examined, the result μ = μ(r) ≠ const has been obtained, which may be explained in the framework of the calculus of variation. Taking the limit limr→∞ μ(r) as the best approximation to the proper equilibrium chemical potential of a free atom, one obtains μ = -I, where I denotes first ionization energy. A possibility of further applications of the proposed method in relation to crystalline systems is also discussed. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560510621
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