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http://nopr.niscpr.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 |
| ISSN: | 0975-0975(Online); 0376-4710(Print) |
| Appears in Collections: | IJC-A Vol.53A(08-09) [August-September 2014] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCA 53A(8-9) 1010-1018.pdf | 150.32 kB | Adobe PDF | View/Open |
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