Quantum Information Theory of Molecular States

Download or read book Quantum Information Theory of Molecular States written by Roman F. Nalewajski and published by Nova Science Publishers. This book was released on 2016 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Quantum Information Theory (IT) perspective on entropic origins of the molecular electronic structure and chemical reactivity is examined in this book. The classical IT of Fisher and Shannon has already provided sensitive probes of the chemical bond patterns in molecules, generating tools for the bond spatial localization, formulating entropic measures of its overall multiplicity, and providing indices of the bond covalent/ionic composition. However, the amount of information carried by the particle distribution alone is not sufficient for a complete IT description of complex wavefunctions in molecular quantum mechanics, e.g., degenerate electronic states. The latter exhibit finite spatial phases and generate nonvanishing electronic currents. This monograph emphasizes the entropic chemical concepts due to the phase part of electronic states.