Information Theory of Molecular Systems

As well as providing a unified outlook on physics Information Theory IT hasnumerous applications in chemistry and biology owing to its ability to providea measu... » 

As well as providing a unified outlook on physics Information Theory IT hasnumerous applications in chemistry and biology owing to its ability to providea measure of the entropyinformation contained within probability distributionsand criteria of their information distance similarity and independence.Information Theory of Molecular Systems applies standard IT to classicalproblems in the theory of electronic structure and chemical reactivity.The book starts by introducing the basic concepts of modern electronicstructurereactivity theory based upon the Density Functional Theory DFTfollowed by an outline of the main ideas and techniques of IT includingseveral illustrative applications to molecular systems. Coverage includesinformation origins of the chemical bond unbiased definition of molecularfragments adequate entropic measures of their internal intrafragment andexternal interfragment bondorders and valencenumbers descriptors of theirchemical reactivity and information criteria of their similarity andindependence.Information Theory of Molecular Systems is recommended to graduate students andresearchers interested in fresh ideas in the theory of electronic structure andchemical reactivity.Provides powerful tools for tackling both classical and new problems in thetheory of the molecular electronic structure and chemical reactivityIntroduces basic concepts of the modern electronic structurereactivity theorybased upon the Density Functional Theory DFTOutlines main ideas and techniques of Information Theory «