Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/29255
Title: Quantum information description of reactive systems
Authors: Nalewajski, Roman F
Keywords: Communication systems;Current promotion of reactants;Electronic communications in molecules;Information theory;Molecular information channels;Probability currents;Quantum information measures;Reactive systems
Issue Date: Aug-2014
Publisher: NISCAIR-CSIR, India
Abstract: Information Theory (IT) of molecular electronic states is applied to describe equilibria in separate reactants and reactive system as a whole. It uses the resultant (quantum) measures of the information content in electronic states, determined by both the classical (probability/density) functionals and their non-classical (phase/current)-related complements. The intra-reactant (fragment) equilibrium state in the separate reactant is uniquely characterized by its equilibrium phase related to its own electron distribution, while the inter-reactant (molecular) equilibrium state reflects the stationary electron density of the whole reactive system. The probability currents of the non-bonded reactants, e.g., the isolated fragments or their mutually-closed analogs in the system “promolecular” reference, and of the bonded (mutually-open) fragments in the whole reactive system, are compared to identify the current-promotion of these subsystems. The illustrative case of the two-orbital (2-electron) system is examined in some detail to generate the combination formula for the overall current and to identify its additive and non-additive components. Electron communications between reactants are examined and IT descriptors of the multiplicity and covalent/ionic composition of chemical bonds are related to the additive and non-additive information contributions in local and atomic orbital resolutions.
Page(s): 1010-1018
URI: http://hdl.handle.net/123456789/29255
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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