Information Theory of Molecular Systems

Roman F. Nalewajski

442 pages, parution le 22/02/2006

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Résumé

As well as providing a unified outlook on physics, Information Theory (IT) has numerous applications in chemistry and biology owing to its ability to provide a measure of the entropy/information contained within probability distributions and criteria of their information "distance" (similarity) and independence. Information Theory of Molecular Systems applies standard IT to classical problems in the theory of electronic structure and chemical reactivity.

The book starts by introducing the basic concepts of modern electronic structure/reactivity theory based upon the Density Functional Theory (DFT), followed by an outline of the main ideas and techniques of IT, including several illustrative applications to molecular systems. Coverage includes information origins of the chemical bond, unbiased definition of molecular fragments, adequate entropic measures of their internal (intra-fragment) and external (inter-fragment) bond-orders and valence-numbers, descriptors of their chemical reactivity, and information criteria of their similarity and independence.

Information Theory of Molecular Systems is recommended to graduate students and researchers interested in fresh ideas in the theory of electronic structure and chemical reactivity.

Audience

Graduate students and researchers in chemical physics interested in new concepts regarding the theory of electronic structure and chemical reactivity.

L'auteur - Roman F. Nalewajski

Roman Nalewajski, Faculty of Chemistry, Jagiellonian University, Krakow, Poland

Sommaire

Introduction
Alternative Prespectives and Representations
Entropy, Information and Communication Channels
Probing the Molecular Electron Distributions
Atoms-in-Moleculaes from the Information Theory
Other Properties of Stockholder Subsystems
Communication Theory of the Chemical Bond
Entropy/Information Indices of Molecular Fragments
Reactive Systems
Elements of the Information Distance Thermodynamics

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Caractéristiques techniques

	PAPIER
Éditeur(s)	Elsevier
Auteur(s)	Roman F. Nalewajski
Parution	22/02/2006
Nb. de pages	442
Format	17 x 24,5
Couverture	Relié
Poids	971g
Intérieur	Noir et Blanc
EAN13	9780444519665
ISBN13	978-0-444-51966-5