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Chemical potential (electronegativity) ‐related quantities in a model multilevel system
Author(s) -
Nalewajski Roman F.
Publication year - 1992
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.560440822
Subject(s) - electronegativity , atomic orbital , harmonic oscillator , chemistry , electron density , computational chemistry , euler's formula , electron , harmonic , atomic physics , statistical physics , quantum mechanics , thermodynamics , physics , mathematics , mathematical analysis
Various chemical potential (electronegativity)–related quantities, given by relevant derivatives of the energy with respect to the electron occupation/density variables, are examined for the model one‐dimensional system consisting of m ‐levels occupied by electron moving in a common one‐body potential. The previously proposed hyperspherical orbitals, with the common radial factor, χ = \documentclass{article}\pagestyle{empty}\begin{document}$\chi = \sqrt \rho$\end{document} , where ρ is the electron density, are used to derive explicit expressions for approximations to the local, global, and orbital “chemical potentials” (“electronegativities”). Relevant Euler equations are summarized, and an illustrative example of the harmonic oscillator is discussed in more detail. © 1992 John Wiley & Sons, Inc.