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.
1. 8.1 Introduction - p. pg143 2. 8.2 Diffusion Analogies - p. pg144 3. 8.3 Density Operators of Entangled Subsystems - p. pg146 4. 8.4 Kohn-Sham Description of Molecular Fragments - p. pg151 5. 8.5 External Correlation Energy - p. pg157 6. 8.6 Internal and Overall Correlation Energies - p. pg159 7. 8.7 Reaction Stages Revisited - p. pg161 8. 8.8 Equilibrium Dissociation Products - p. pg164 9. 8.9 Conclusion - p. pg166 10. Chapter 9. Nonadditive Entropic Criteria - p. pg167 11. Chapter 10. Miscellanea on Reactive Systems - p. pg195 12. Appendix A. Elements of Information/Communication Theory - p. pg227 13. Appendix B. HSAB Principle and WKB Phase Modeling - p. pg276 14. Appendix C. Finite-Difference Electronegativity and Hardness Measures - p. pg275 15. Appendix D. Equidensity Orbitals for Overlap Distributions - p. pg282 16. Appendix E. Correlated Communication Channels - p. pg288 17. Appendix F. Unbiased and Biased Descriptions of Charge Transfer - p. pg297 18. Appendix G. Internal Ensembles in Acid—Base Systems - p. pg304 19. References - p. pg311 20. Index - p. pg323
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.
1. 8.1 Introduction - p. pg143 2. 8.2 Diffusion Analogies - p. pg144 3. 8.3 Density Operators of Entangled Subsystems - p. pg146 4. 8.4 Kohn-Sham Description of Molecular Fragments - p. pg151 5. 8.5 External Correlation Energy - p. pg157 6. 8.6 Internal and Overall Correlation Energies - p. pg159 7. 8.7 Reaction Stages Revisited - p. pg161 8. 8.8 Equilibrium Dissociation Products - p. pg164 9. 8.9 Conclusion - p. pg166 10. Chapter 9. Nonadditive Entropic Criteria - p. pg167 11. Chapter 10. Miscellanea on Reactive Systems - p. pg195 12. Appendix A. Elements of Information/Communication Theory - p. pg227 13. Appendix B. HSAB Principle and WKB Phase Modeling - p. pg276 14. Appendix C. Finite-Difference Electronegativity and Hardness Measures - p. pg275 15. Appendix D. Equidensity Orbitals for Overlap Distributions - p. pg282 16. Appendix E. Correlated Communication Channels - p. pg288 17. Appendix F. Unbiased and Biased Descriptions of Charge Transfer - p. pg297 18. Appendix G. Internal Ensembles in Acid—Base Systems - p. pg304 19. References - p. pg311 20. Index - p. pg323
