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Chemical Reactivity in Quantum Mechanics and Information Theory

Roman F Nalewajski (Autor)

Buch | Softcover

352 Seiten

2022
Elsevier - Health Sciences Division (Verlag)
978-0-323-95622-2 (ISBN)

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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.

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).

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

Erscheinungsdatum	06.06.2022
Verlagsort	Philadelphia
Sprache	englisch
Maße	210 x 279 mm
Gewicht	450 g
Themenwelt	Medizin / Pharmazie ► Medizinische Fachgebiete ► Pharmakologie / Pharmakotherapie
	Medizin / Pharmazie ► Pharmazie
	Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
	Technik
ISBN-10	0-323-95622-X / 032395622X
ISBN-13	978-0-323-95622-2 / 9780323956222
Zustand	Neuware