Chemical Reactivity in Quantum Mechanics and Information Theory
introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. It formulates adequate entropic tools for probing, in chemical terms, the electronic structure of molecules and rationalizing reactivity principles. This book covers the information origins of chemical bond, its covalent/ionic composition, trends in molecular stability and reactivity, equilibrium polarizations and charge-transfer reconstructions of reactive complexes, as well as the phase/current promotions of molecular substrates.
Chemical Reactivity in Quantum Mechanics and Information Theory introduces a precise descriptor of molecular fragments, and clarifies mostly intuitive semantics of several chemical concepts. The book provides a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of the Information/Communication theories.
This book aims to increase the understanding of qualitative chemical concepts and generate a consistent framework for probing electronic structure and reactivity of molecular systems and their fragments for graduate or advanced undergraduate students in chemistry, physics and molecular biology.
- Generates a new basis for understanding the rules governing molecular processes, information origins of chemical bonding, and its covalent/ionic composition
- Provides an objective approach to classical issues in modern reactivity theory
- Offers a unifying information-theoretic perspective on electronic states
1. Equalization Principles in Open Subsystems2. Dual Origins of Information Content and State Continuity3. Electronic Communications and Chemical Bonds4. Virial Theorem Implications for Displacements in Resultant Gradient Information
5. Simple Models of Charge-Transfer Reactivity6. Entropy and Information Sources7. Equidensity Orbital Description8. Electronic Diffusion and Subsystem Entanglement9. Nonadditive Entropic Criteria10. Miscellanea on Reactive Systems
Roman F. Nalewajski is now Professor (Emeritus) of theoretical chemistry at Jagiellonian University in Cracow (Poland). His current research concerns mainly conceptual and methodological issues in quantum chemistry, and particularly density-functional theory (DFT) and information theory (IT) with applications to problems of the chemical bond, molecular electronic structure, and reactivity preferences. His recent interests focus on communication theory of the chemical bond, applying IT in chemical interpretations of molecular states and reactivities, and exploring the phase-equilibria in molecules or their fragments. He is the Author of about 250 scientific publications, two academic textbooks on quantum chemistry (in Polish) and five monographs (in English).
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