Chemical Reactivity in Quantum Mechanics and Information Theory

AvRoman F Nalewajski

Häftad, Engelska, 2022

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Beskrivning

Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fragments. The book formulates adequate entropic tools for probing in chemical terms and the electronic structure of molecules and rationalizing reactivity principles. It covers the information origins of chemical bonds, 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. In addition, the book introduces a precise descriptor of molecular fragments and clarifies mostly intuitive semantics of several chemical concepts.

Readers will find a precise and unbiased description of chemical reactivity phenomena in Donor-Acceptor systems in terms of quantum states and generalized concepts of Information/Communication theories.

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

Produktinformation

Utgivningsdatum:2022-10-28
Mått:210 x 279 x 19 mm
Vikt:450 g
Format:Häftad
Språk:Engelska
Antal sidor:352
Förlag:Elsevier Science
ISBN:9780323956222

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Mer om författaren

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).

Innehållsförteckning

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