Journal
JOURNAL OF MATHEMATICAL CHEMISTRY
Volume 47, Issue 3, Pages 1068-1076Publisher
SPRINGER
DOI: 10.1007/s10910-009-9630-5
Keywords
Chemical hardness; Chemical potential; Electronegativity; Electronic energy; Exponential interpolation of N-dependence; Mulliken interpolation; N-discontinuity; Reactivity theory
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The unphysical artifact of the Mulliken (parabolic) interpolation of the dependence of the electronic energy of atoms and molecules on the system average number of electrons N is identified. To remedy this shortcoming a smooth exponential interpolation between the energies of the neutral system, its cation and anion is suggested. The trends exhibited by the associated electronegativity and chemical hardness scales are examined.
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