Affiliation:
1. Department of Theoretical Chemistry, Jagiellonian University, Gronostajowa 2, Cracow 30-387, Poland
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.
Publisher
Bentham Science Publishers Ltd.