Chemical Reactivity in Quantum Mechanics and Information Theory

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 INDICE: 1. Equalization Principles in Open Subsystems 2. Dual Origins of Information Content and State Continuity 3. Electronic Communications and Chemical Bonds 4. Virial Theorem Implications for Displacements in Resultant Gradient Information 5. Simple Models of Charge-Transfer Reactivity 6. Entropy and Information Sources 7. Equidensity Orbital Description 8. Electronic Diffusion and Subsystem Entanglement 9. Nonadditive Entropic Criteria 10. Miscellanea on Reactive Systems

• ISBN: 978-0-323-95622-2
• Editorial: Elsevier
• Encuadernacion: Rústica
• Páginas: 300
• Fecha Publicación: 01/06/2022
• Nº Volúmenes: 1
• Idioma: Inglés