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Relation between total energy, electronic potential at the nucleus, and chemical potential of positive ions
Author(s) -
Balbás L. C.,
Zorita M. L.,
Alonso J. A.
Publication year - 1984
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.560260110
Subject(s) - ion , atomic physics , ionization , nucleus , chemistry , ionization energy , electron , effective nuclear charge , potential energy , charge (physics) , simple (philosophy) , physics , quantum mechanics , organic chemistry , biology , microbiology and biotechnology , philosophy , epistemology
Simple density functional theory gives the following relation between the energy E Z , N of an ion of nuclear charge Z and N electrons, the potential V (0) created at the nucleus by the electronic cloud, and the chemical potential μ\documentclass{article}\pagestyle{empty}\begin{document}$$ E_{Z,N} = \frac{3}{7}(ZV(0) + N_\mu). $$\end{document}Using Hartree—Fock values for V (0) and μ, this equation has been tested in several isoelectronic series with 3 ≤ N ≤ 28. The importance of the term 3 N μ/7 increases as the degree of ionization increases.