Basis set dependence of molecular information channels and their entropic bond descriptors

DOI10.1007/S10910-012-9982-0MaRDI QIDQ454316zbMATH OpenOpenAlexFDO

Authors Roman F. Nalewajski, Dariusz Szczepanik, Janusz Mrozek

Publication date 1 October 2012

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

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.1007/s10910-012-9982-0

zbMATH Keywords

information theorymolecular information channelsbasis set dependencebond covalency/ionicitychemical bond multiplicitiesentropic bond descriptorsmaximum overlap criterionminimum information distance ruleorbital communication theory

Mathematics Subject Classification ID

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

Recommendations

• Entropy/information descriptors of the chemical bond revisited
• Entropic bond indices from molecular information channels in orbital resolution: ground-state systems
• Additive and non-additive information channels in orbital communication theory of the chemical bond
• Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition
• Chemical bonds through probability scattering: Information channels for intermediate-orbital stages

Cites work

• scientific article; zbMATH DE number 3131829 (Why is no real title available?)
• scientific article; zbMATH DE number 3143969 (Why is no real title available?)
• scientific article; zbMATH DE number 3615696 (Why is no real title available?)
• scientific article; zbMATH DE number 3062467 (Why is no real title available?)
• Additive and non-additive information channels in orbital communication theory of the chemical bond
• Chemical bonds from through-bridge orbital communications in prototype molecular systems
• Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
• On Information and Sufficiency
• On interference of orbital communications in molecular systems
• On the implicit bond-dependency origins of bridge interactions
• Science from Fisher Information
• Through-space and through-bridge components of chemical bonds
• Use of non-additive information measures in exploring molecular electronic structure: Stockholder bonded atoms and role of kinetic energy in the chemical bond

Cited in

(13)

• Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
• On quadratic bond-order decomposition within molecular orbital space
• Local information-distance thermodynamics of molecular fragments
• A close-up to the bond-breaking and bond-forming using information theory
• Quantum information descriptors and communications in molecules
• Many-orbital probabilities and their entropy/information descriptors in orbital communication theory of the chemical bond
• On phases and interference of local communications in molecules
• Information-theoretic multiplicities of chemical bond in Shull's model of \(H_2\)
• Communications in molecules: local and multi-configuration channels and their entropic descriptors of bond multiplicity and composition
• On \textit{phase}-equilibria in molecules
• Chemical bonds through probability scattering: Information channels for intermediate-orbital stages
• Stationarity of electron distribution in ground-state molecular systems
• A conceptual DFT and information-theoretic approach towards QSPR modeling in polychlorobiphenyls

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