Information Theory of Molecular Systems

By

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

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.

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Audience

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

 

Book information

  • Published: February 2006
  • Imprint: ELSEVIER
  • ISBN: 978-0-444-51966-5


Table of Contents

Chapter 1. Introduction
Chapter 2. Alternative Prespectives and Representations
Chapter 3. Entropy, Information and Communication Channels
Chapter 4. Probing the Molecular Electron Distributions
Chapter 5. Atoms-in-Moleculaes from the Information Theory
Chapter 6. Other Properties of Stockholder Subsystems
Chapter 7. Communication Theory of the Chemical Bond
Chapter 8. Entropy/Information Indices of Molecular Fragments
Chapter 9. Reactive Systems
Chapter 10. Elements of the Information Distance Thermodynamics