Quantum information descriptors and communications in molecules
| Autor: | Roman F. Nalewajski |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Chemistry(all)
Coherent information Quantum channel chemical bonds Quantum state Quantum mechanics direct/indirect communications probability/current distributions Quantum information Quantum mutual information Mathematics information theory Quantum discord Fisher information Applied Mathematics non -additive quantities Shannon entropy amplitude channels General Chemistry covalent/ionic composition Quantum relative entropy quantum information measures Probability amplitude orbital communications superposition principle fntropic bond indices |
| Popis: | Several concepts of information theory (IT) are extended to cover the com-plex probability amplitudes (wave functions) of molecular quantum mechanics. The classical and non-classical aspects of the electronic structure are revealed by the elec-tronic probability and phase distributions, respectively. The information terms dueto the probability and current distributions are accounted for in the complementary Shannon and Fisher measures of the resultant information content of quantum states. Similar generalization of the information-distance descriptors is also established. The superposition principle (SP) of quantum mechanics, which introduces the conditional probabilities between quantum states, is used to generate a network of quantum com- munications in molecules, and to identify the non -additive contributions to physical and information quantities. The phase -relations in two -orbital model are explored. The orbital communication theory of the chemical bond introduces the entropic bond mul- tiplicities and their partition into IT covalent/ionic components. The conditional prob- abilities between atomic orbitals, propagated via the network of the occupied molec- ular orbitals, which define the bond system and orbital communications in molecules, are generated from the bond-projected SP. In the one -determinantal representation of the molecular ground state the communication amplitudes are then related to ele- ments of the charge and bond-order matrix. Molecular equilibria are reexamined and parallelism between the vertical (density-constrained) energy or entropy/information principles of IT and the corresponding thermodynamic criteria is emphasized. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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