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dc.contributor.authorNalewajski, Roman F-
dc.identifier.issn0975-0975(Online); 0376-4710(Print)-
dc.description.abstractInformation 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. en_US
dc.publisherNISCAIR-CSIR, Indiaen_US
dc.rights CC Attribution-Noncommercial-No Derivative Works 2.5 Indiaen_US
dc.sourceIJC-A Vol.53A(08-09) [August-September 2014]en_US
dc.subjectCommunication systemsen_US
dc.subjectCurrent promotion of reactantsen_US
dc.subjectElectronic communications in moleculesen_US
dc.subjectInformation theoryen_US
dc.subjectMolecular information channelsen_US
dc.subjectProbability currentsen_US
dc.subjectQuantum information measuresen_US
dc.subjectReactive systemsen_US
dc.titleQuantum information description of reactive systemsen_US
Appears in Collections:IJC-A Vol.53A(08-09) [August-September 2014]

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