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- W4211192868 endingPage "116" @default.
- W4211192868 startingPage "95" @default.
- W4211192868 abstract "Abstract: The quantum entanglement of molecular fragments in reactive systems is approached. The external (inter-fragment) and “internal” (intra-fragment) correlation energies are expressed in terms of the DFT average correlation holes resulting from the coupling constant integration of the scaled electron repulsion terms in the electronic Hamiltonian. Information networks in the local and configuration resolutions are examined, and their conditional entropy (covalency) and mutual information (iconicity) descriptors are summarized. The local channels in the single Slater determinant approximation of HF theory are explored in some detail. The multisite events in the bond system for the specified molecular state are tackled, cascade (bridge) propagations are examined, and the Fermi (exchange) correlation of HF theory is discussed. The partial density matrices of interacting fragments are introduced, and their role in shaping the ensemble averages of physical observables and effective communications within reactants is examined." @default.
- W4211192868 created "2022-02-13" @default.
- W4211192868 creator A5018498247 @default.
- W4211192868 date "2022-07-01" @default.
- W4211192868 modified "2023-09-24" @default.
- W4211192868 title "Electron Communications and Correlations in Subsystems" @default.
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- W4211192868 doi "https://doi.org/10.2174/1877946812666220211150808" @default.
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