Entropic descriptors of quantum communications in molecules

doi:10.1007/s10910-014-0405-2

Entropic descriptors of quantum communications in molecules

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Entropic descriptors of quantum communications in molecules

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Bibliographic description

punktacja MEiN [2015 A]: 25

title:	Entropic descriptors of quantum communications in molecules
author:	Nalewajski Roman
journal title:	Journal of Mathematical Chemistry
volume:	53
issue:	1
date of publication :	2015
pages:	1-28
ISSN:	0259-9791
eISSN:	1572-8897
DOI:	10.1007/s10910-014-0405-2
URL:	https://link.springer.com/content/pdf/10.1007%2Fs10910-014-0405-2.pdf
date accessed:	2019-04-26
language:	English
journal language:	English
abstract in English:	The classical Information Theory (IT) deals with entropic descriptors of the probability distributions and probability-propagation (communication) systems, e.g., the electronic channels in molecules reflecting the information scattering via the system chemical bonds. The quantum IT additionally accounts for the non-classical (current/phase)-related contributions in the resultant information content of electronic states. The classical and non-classical terms in the quantum Shannon entropy and Fisher information are reexamined. The associated probability-propagation and current-scattering networks are introduced and their Fisher- and Shannon-type descriptors are identified. The non-additive and additive information descriptors of the probability channels in both the Atomic Orbital and local resolution levels are related to the network conditional-entropy and mutual-information, which represent the IT covalency and ionicity components in the classical communication theory of the chemical bond. A similar partition identifies the associated bond indices in the molecular current/phase channels. The resultant bond descriptors combining the classical and non-classical terms, due to the probability and current distributions, respectively, are proposed as generalized communication-noise (covalency) and information-flow (iconicity) concepts in the quantum IT.
affiliation:	Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
type:	journal article
subtype:	academic paper