Information Theory of Molecular Systems

Roman F Nalewajski (Author)

9780444519665, Elsevier Science

Hardback, published 22 February 2006

462 pages
24 x 16.5 x 2.9 cm, 0.97 kg

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.

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

Subject Areas: Quantum & theoretical chemistry [PNRP], Physical chemistry [PNR], Atomic & molecular physics [PHM], Physics [PH], Information theory [GPF]