Quantum Information Theory of Molecular States

Roman F. Nalewajski
Jagiellonian University, Department of Theoretical Chemistry, Cracow, Poland

Series: Classical and Quantum Mechanics
BISAC: FAM004000

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The Quantum Information Theory (IT) perspective on entropic origins of the molecular electronic structure and chemical reactivity is examined in this book. The classical IT of Fisher and Shannon has already provided sensitive probes of the chemical bond patterns in molecules, generating tools for the bond spatial localization, formulating entropic measures of its overall multiplicity, and providing indices of the bond covalent/ionic composition. However, the amount of information carried by the particle distribution alone is not sufficient for a complete IT description of complex wavefunctions in molecular quantum mechanics, e.g., degenerate electronic states. The latter exhibit finite spatial phases and generate nonvanishing electronic currents. This monograph emphasizes the entropic chemical concepts due to the phase part of electronic states. (Imprint: Nova)

Foreword: ATOMS AND MOLECULES AS THE QUANTUM FRONTIERS OF LIFE
Mihai V. Putz (Chemistry Department, West University of Timisoara, Timisoara, ROMANIA)

Chapter 1. FULFILLING THE DIRAC PROMISES ON QUANTUM CHEMICAL BOND
Mihai V. Putz

Chapter 2. DUALITY WITHIN THE STRUCTURE OF COMPLEMENTARITY: RIGHT WHERE IT HAS NO PLACE TO BE
Constantin Antonopoulos (National Technological University of Athens, Athens, GREECE)

Chapter 3. COMPLEMENTARITY OUT OF CONTEXT: ESSAY ON THE RATIONALITY OF BOHR’S THOUGHT
Constantin Antonopoulos

Chapter 4. MOLECULAR INTEGRALS OVER SLATER-TYPE ORBITALS. FROM PIONEERS TO RECENT PROGRESS
Philip E. Hoggan, Maria Belen Ruiz, Telhat Ozdogan (Institute for Theoretical Chemistry, Friedrich-Alexander University Erlangen-Nürnberg, Erlangen, GERMANY)

Chapter 5. TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMS
S. Ghosh, Sankar Prasad Bhattacharyya (Department of Physical Chemistry; Indian Association for the Cultivation of Science, Jadavpur, Kolkata, INDIA)

Chapter 6. THEORETICAL CALCULATION OF THE LOW LAYING ELECTRONIC STATES OF THE MOLECULAR ION CSH+ WITH SPIN-ORBIT EFFECTS
M. Korek, H. Jawhari (Faculty of Science, Beirut Arab University, LEBANON)

Chapter 7. THEORETICAL EXPLANATION OF LIGHT AMPLIFYING BY POLYETHILENE FOIL
Vjekoslav Sajfert, Dusan Popov, Stevo Jacimovski, Bratislav Tosic (Department of Physics, University „Politehnica” of Timisoara, Timisoara, ROMANIA)

Chapter 8. ANHARMONIC EFFECTS IN NORMAL MODE VIBRATIONS: THEIR ROLE IN BIOLOGICAL SYSTEMS
Attila Bende (National Institute of R&D of Isotopic and Molecular Technologies, ROMANIA)

Chapter 9. EMERGENT PROPERTIES IN BOHMIAN CHEMISTRY
Jan C. A. Boeyens (University of Pretoria, Faculty of Natural and Agricultural Sciences, Pretoria, SOUTH AFRICA)

Chapter 10. THE ALGEBRAIC CHEMISTRY OF MOLECULES AND REACTIONS
Cynthia Kolb Whitney (Galilean Electrodynamics, Proceedings of the Natural Philosophy Alliance, Arlington, MA, USA)

Chapter 11. QUANTUM AND ELECTRODYNAMIC VERSATILITY OF ELECTRONEGATIVITY AND CHEMICAL HARDNESS
Mihai V. Putz

Chapter 12. PHYSICS AND CHEMISTRY OF CARBON IN THE LIGHT OF SHELL-NODAL ATOMIC MODEL
George P. Shpenkov (FIRMUS S.A.R.L., Charlotte MC, MONACO)

Chapter 13. MOLECULAR MODELING OF THE PEANUT LECTIN – CARBOHYDRATE INTERACTION BY MEANS OF THE HYBRID QM/MM METHO
Alexei N. Pankratov, Nikolay A. Bychkov, Olga M. Tsivileva (Division of Analytical Chemistry and Chemical Ecology, N.G. Chernyshevskii Saratov State University, RUSSIA

Chapter 14. ELECTRON DENSITY DISTRIBUTIONS OF HETEROCYCLES: A SHORTCOMING OF THE RESONANCE MODEL
Ricardo A. Mosquera, Marcos Mandado, Laura Estevez, Nicolas Otero (Departamento de Química Física Facultade de Ciencias, Bloque E, Planta 2ª, Campus Universitario de Vigo Lagoas-Marcosende Vigo, SPAIN

Chapter 15. ELECTROMERISM IN SMALL MOLECULE ACTIVATION BY METAL CENTERS OF BIOLOGICAL RELEVANCE
Radu Silaghi-Dumitrescu (“Babes-Bolyai” University, Department of Chemistry, Cluj-Napoca RO-40028, ROMANIA)

Chapter 16. STRUCTURAL MODELLING OF NANO-CARBONS AND COMPOSITES
Mihai Popescu, Florinel Sava (National Institute R&D of Materials Physics, ROMANIA)

Chapter 17. NANOSTRUCTURE DESIGN - BETWEEN SCIENCE AND ART
Mircea V. Diudea (Faculty of Chemistry and Chemical Engineering “Babes-Bolyai” University A., ROMANIA)

Chapter 18. QUANTIFYING STRUCTURAL COMPLEXITY OF GRAPHS: INFORMATION MEASURES IN MATHEMATICAL CHEMISTRY
Matthias Dehmer, Frank Emmert-Streib, Yury Robertovich Tsoy, Kurt Varmuza (Institute for Bioinformatics and Translational Research, UMIT, Austria)

Chapter 19. TOPOLOGICAL INDICES OF NANOSTRUCTURES
Ali Reza Ashrafi (Department of Mathematics, Faculty of Science University of Kashan, IRAN)

Chapter 20. ON UNIFORM REPRESENTATION OF PROTEINS BY DISTANCE MATRIX
M. Randic, M. Vracko, M. Novic, D. Plavsic (Laboratory for Chemometrics, National Institute of Chemistry, SLOVENIA)

Chapter 21. TIMISOARA SPECTRAL – STRUCTURE ACTIVITY RELATIONSHIP (SPECTRAL-SAR) ALGORITHM: FROM STATISTICAL AND ALGEBRAIC FUNDAMENTALS TO QUANTUM CONSEQUENCES
Mihai V. Putz & Ana-Maria Putz (Chemistry Department, West University of Timisoara & Institute of Chemistry of Romanian Academy, Timisoara, ROMANIA )

Chapter 22. ON PLOTS IN QSAR/QSPR METHODOLOGIES
Emili Besalu, Jesus Vicente De Julian Ortiz, Lionello Pogliani (Inst. of Computational Chemistry, Universitat de Girona, Facultat de Ciències, Girona, SPAIN)

Chapter 23. APPLICATION OF THE FUZZY LOGIC THEORY TO QSPR-QSAR STUDIES
Pablo R. Duchowicz (Eduardo A. Castro Research Institute of Theoretical and Applied Physical Chemistry, La Plata National University, Buenos Aires, ARGENTINA)

Chapter 24. MODELING THE TOXICITY OF ALCOHOLS. TOPOLOGICAL INDICES VERSUS VAN DER WAALS MOLECULAR DESCRIPTORS
Dan Ciubotariu, Vicentiu Vlaia, Ciprian Ciubotariu, Tudor Olariu, Mihai Medeleanu (University of Medicine and Pharmacy “Victor Babeþ” Timiþoara, ROMANIA)

Index

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