Information origins of the chemical bond /

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Nalewajski, R. F. (Roman F.)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: New York : Nova Science Publishers, Inc., [2010]
Colección:Chemistry research and applications series.
Temas:
Chemical bonds.
SCIENCE > Chemistry > Computational & Molecular Modeling.
Chemical bonds
Acceso en línea:Texto completo
Tabla de Contenidos:
  • INFORMATION ORIGINS OF THE CHEMICAL BOND ; INFORMATION ORIGINS OF THE CHEMICAL BOND ; CONTENTS ; ACRONYMS ; PREFACE ; INTRODUCTION TO INFORMATION THEORY ; 1.1. ENTROPY AND INFORMATION ; 1.2. RELATIVE MEASURES OF INFORMATION CONTENT ; 1.3. DEPENDENT PROBABILITY DISTRIBUTIONS ; 1.4. COMMUNICATION SYSTEMS AND THEIR ENTROPY/INFORMATION DESCRIPTORS ; 1.5. SEVERAL PROBABILITY SCHEMES ; 1.6. VARIATIONAL PRINCIPLES ; SCHRÖDINGER EQUATIONS FROM FISHER INFORMATION; 2.1. FISHER INFORMATION FOR COMPLEX PROBABILITY AMPLITUDES; 2.2. CONTINUITY EQUATIONS.
  • 2.3. STATIONARY SCHRÖDINGER EQUATION AS INFORMATION PRINCIPLE 2.4. TIME-DEPENDENT SCHRÖDINGER EQUATION FROM FISHER INFORMATION ; 2.5. INFORMATION PRINCIPLE GENERATING KOHN-SHAM EQUATIONS; 2.6. INFORMATION PRINCIPLE FOR ADIABATIC SEPARATION OF ELECTRONS AND NUCLEI; 2.7. SUPERPOSITION PRINCIPLES ; ELECTRON DISTRIBUTIONS AS CARRIERS OF INFORMATION IN MOLECULES; 3.1. ALTERNATIVE LOCAL INFORMATION PROBES OF CHEMICAL BONDS; 3.2. COMPARISON BETWEEN DENSITY-DIFFERENCE AND INFORMATION-DISTANCE DIAGRAMS ; 3.3. ENTROPY DISPLACEMENT DESCRIPTORS ; 3.4. ILLUSTRATIVE APPLICATION TO PROPELLANES.
  • BONDED ATOMS FROM INFORMATION THEORY 4.1. CHEMICAL CONCEPTS ; 4.2. STOCKHOLDER ATOMS-IN-MOLECULES ; 4.3. INFORMATION-THEORETIC JUSTIFICATION ; 4.4. REPRESENTATIVE INFORMATION DENSITIES ; IMPORTANCE OF NON-ADDITIVE INFORMATION MEASURES ; 5.1. ALTERNATIVE RESOLUTIONS AND THEIR ADDITIVE AND NON-ADDITIVE COMPONENTS ; 5.2. ELECTRON LOCALIZATION FUNCTION ; 5.3. CONTRA-GRADIENCE CRITERION OF BOND LOCALIZATION ; 5.4. ILLUSTRATIVE APPLICATIONS ; 5.5. CONCLUDING REMARKS ; ORBITAL COMMUNICATION THEORY OF THE CHEMICAL BOND; 6.1. INTRODUCTION.
  • 6.2. MOLECULAR INFORMATION SYSTEM IN ATOMIC ORBITAL RESOLUTION6.3. COVALENT AND IONIC DESCRIPTORS OF CHEMICAL BONDS; 6.4. TWO-ORBITAL MODEL OF CHEMICAL BOND ; 6.5. BOND-WEIGHTED CHANNELS AND WIBERG INDEX ; 6.6. ADDITIVE AND NON-ADDITIVE INFORMATION CHANNELS; 6.7. MANY-ORBITAL PHENOMENA IN OCT ; CONCLUSION ; INFORMATION CONTINUITY REVISITED ; A.1. PROBABILITY, CURRENT, AND INFORMATION DENSITIES; A.2. TIME-DEPENDENT PHEMOMENA AND STATIONARY ACTION PRINCIPLE; A.3. PROBABILITY CONTINUITY ; A.4. STATIONARY-STATE RELATIONS ; A.5. INFORMATION BALANCE.
  • CONDITIONAL PROBABILITIES FROM THE BOND-PROJECTED SUPERPOSITION PRINCIPLEMANY-STATE SUPERPOSITION PERSPECTIVE ; COUPLING APPROACH TO MANY-ORBITAL BOND INTERACTIONS ; ACKNOWLEDGMENTS ; BIBLIOGRAPHY ; INDEX.

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