Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bond

DOI10.1007/s10910-009-9594-5zbMath1303.92139OpenAlexW2029103982MaRDI QIDQ848190

Roman F. Nalewajski

Publication date: 2 March 2010

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

Full work available at URL: https://doi.org/10.1007/s10910-009-9594-5

zbMATH Keywords

density functional theorycontra-gradience bond criterionelectron localization functioninformation principles for subsystemsnon-additive Fisher informationStockholder atoms

Mathematics Subject Classification ID

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

Related Items (11)

Entropy/information coupling between orbital-communications in molecular subsystems ⋮ Information-theoretic multiplicities of chemical bond in Shull's model of \(H_2\) ⋮ Through-space and through-bridge components of chemical bonds ⋮ Chemical bonds from through-bridge orbital communications in prototype molecular systems ⋮ On phases and interference of local communications in molecules ⋮ Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition ⋮ On the implicit bond-dependency origins of bridge interactions ⋮ Basis set dependence of molecular information channels and their entropic bond descriptors ⋮ Quantum information approach to electronic equilibria: molecular fragments and \textit{non}-equilibrium thermodynamic description ⋮ Entropy/information descriptors of the chemical bond revisited ⋮ On \textit{phase}-equilibria in molecules

Cites Work

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• Entropy/information bond indices of molecular fragments
• Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
• Local information-distance thermodynamics of molecular fragments
• The Virial and Molecular Structure
• On Information and Sufficiency

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