Chemical Reactivity in Quantum Mechanics and Information Theory
- 1st Edition - October 28, 2022
- Author: Roman F Nalewajski
- Language: English
- Paperback ISBN:9 7 8 - 0 - 3 2 3 - 9 5 6 2 2 - 2
- eBook ISBN:9 7 8 - 0 - 3 2 3 - 9 5 6 2 3 - 9
Chemical Reactivity in Quantum Mechanics and Information Theory introduces a thermodynamic-like description of molecular systems and provides an objective treatment of their fra… Read more
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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.
- 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
Researchers and graduate or advanced undergraduate students in chemistry, physics and molecular biology, interested in new ways of approaching molecular systems, their patterns of chemical bonds, reactivity preferences, and classical issues in chemical theories. Postgraduates and researchers in chemistry and applied physics, in both academic and industrial institutions
1 Equalization Principles in Open Subsystems1.1 Introduction1.2 Hypothetical Stages of Electronegativity Equalization1.3 Reservoir Interpretation of Equilibria in Open Subsystems 1.4 Probability and Phase/Current Distributions 1.5 Latent Flows in Stationary Equilibrium 1.6 Phase Equalization 1.7 Local Energy Concept1.8 Conclusion
2 Dual Origins of Information Content and State Continuity
2.1 Introduction2.2 Origins of Information Content in Electronic States 2.3 Information Reactivity Criteria2.4 Gaining Information by Eliminating Uncertainties2.5 Continuity Relations 2.6 Component Dynamics in Equilibrium States2.7 Equilibrium Phases and Thermodynamic Entropy2.8 Probability Acceleration and Current Sources2.9 Conclusion3 Electronic Communications and Chemical Bonds
3.1 Introduction3.2 Orbital Information Networks3.3 Local Communications and Electron Correlation 3.4 Multi-Site Communications 3.5 Communications in Interacting Subsystems3.6 External Propagations in Reaction Complexes3.7 Conclusion4 Virial Theorem Implications for Displacements in Resultant Gradient Information
4.1 Introduction4.2 Probability and Convection Sources of Structure Information4.3 Resultant Information and Electronic Kinetic Energy4.4 Principle of Thermodynamic Equilibrium in Grand-Ensemble4.5 Information Descriptors of Chemical Reactivity4.6 Virial Theorem Partitioning4.7 Conclusion5 Simple Models of Charge-Transfer Reactivity
5.1 Introduction5.2 Two-State Description of CT Systems 5.3 Opaque Division Wall5.4 Double-Well Model5.5 Conclusion6 Entropy and Information Sources
6.1 Introduction6.2 Relations between Densities of Entropy/Information Measures6.3 Affinities, Fluxes, Information Production and Equilibrium 6.4 Quantum Dynamics of Resultant Information6.5 Discussion6.6 Conclusion7 Equidensity Orbital Description
7.1 Introduction 7.2 Thermodynamic Equidensity Orbitals7.3 Equilibrium Orbitals7.4 Optimum Information Phase7.5 Alternative Representations 7.6 Local-Momentum Concept7.7 Communication Channels7.8 Conclusion8 Electronic Diffusion and Subsystem Entanglement
8.1 Introduction8.2 Diffusion Analogies8.3 Density Operators of Entangled Subsystems8.4 Kohn-Sham Description of Molecular Fragments8.5 External Correlation Energy8.6 Internal and Overall Correlation Energies8.7 Reaction Stages Revisited8.8 Equilibrium Dissociation Products8.9 Conclusion9 Nonadditive Entropic Criteria
9.1 Introduction9.2 Entropy-Deficiency Descriptors of Molecular States9.3 Additivity Components in Density Partition Problem9.4 Nonadditive Entropies as Division Criteria9.5 Information Displacements in Molecules9.6 Use of Nonadditive Fisher Information in Bond Localization9.7 Conclusion10 Miscellanea on Reactive Systems
10.1 Introduction10.2 Charge Sensitivities of Reactants10.3 Alternative Representations and Principal Kernels 10.4 In Situ CT Descriptors of Donor-Acceptor Systems10.5 Implications of Equilibrium and Stability Criteria10.6 Perturbation-Response Relations in Geometric Representations10.7 Descriptors of Electronic-Geometric Interaction 10.8 Compliance Constants and Minimum-Energy Coordinates10.9 Use of Compliance Reactivity Indices10.10 ConclusionAppendix A: Elements of Information/Communication Theory
A.1 IntroductionA.2 Complementary Classical Measures of Entropy/Information ContentA.3 Entropy Deficiency and Information DistanceA.4 Dependent EventsA.5 Communication SystemsA.6 Variational PrinciplesA.7 Example from Molecular Quantum MechanicsA.8 ConclusionAppendix B: HSAB Principle and WKB Phase Modeling
B.1 IntroductionB.2 Phase-Modeling and Quasi-Classical ApproximationB.3 Logarithmic Continuity of Subsystem StatesB.4 HSAB PrincipleB.5 Regional HSAB versus Complementary ComplexesB.6 Exploring Phases in Reactive Complexes B.7 Illustrative ExampleB.8 ConclusionAppendix C: Finite-Difference Electronegativity and Hardness Measures
C.1 IntroductionC.2 Finite Difference Estimates for Molecular SystemsC.3 Description of Acid-Base ComplexesC.4 ConclusionAppendix D: Equidensity Orbitals for Overlap Distributions
D.1 IntroductionD.2 Orbital Currents and Chemical Bonding D.3 Equidensity Orbitals Conserving Overlap DistributionD.4 ConclusionAppendix E: Correlated Communication Channels
E.1 Local Hartree-Fock ChannelE.2 Configuration-Interaction NetworksE.3 Correlated Local SystemE.4 ConclusionAppendix F: Unbiased and Biased Descriptions of Charge Transfer
F.1 IntroductionF.2 Unbiased ApproachF.3 Biased TreatmentF.4 Conclusion- Edition: 1
- Published: October 28, 2022
- Language: English
RF
Roman F Nalewajski
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).
Affiliations and expertise
Professor Emeritus Jagiellonian University, Krakow, PolandRead Chemical Reactivity in Quantum Mechanics and Information Theory on ScienceDirect