The dependence on and continuity of the energy and other molecular properties with respect to the number of electrons

DOI10.1007/S10910-006-9195-5zbMath1136.92035OpenAlexW2059965864MaRDI QIDQ926935

Paul W. Ayers

Publication date: 21 May 2008

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1007/s10910-006-9195-5

zbMATH Keywords

chemical reactivityconceptual density functional theoryderivative discontinuityzero-temperature grand canonical ensemble

Mathematics Subject Classification ID

Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Related Items (1)

A variational principle for the electron density using the exchange hole \& its implications for \(N\)-representability

Cites Work

• The Halogen Molecules and Their Spectra.<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>J</mml:mi><mml:mo>−</mml:mo><mml:mi>J</mml:mi></mml:math>-Like Coupling. Molecular Ionization Potentials
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