Molecules in Physics, Chemistry, and Biology: Physical Aspects of Molecular Systems

ISBN-13: 9789401077828 / Angielski / Miękka / 2011 / 698 str.

J. Maruani

Opis

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

Recenzje

`The book merits a place in any Science Library and I recommend it to anyone who shares the obvious fascination of the writers with molecules and accepts that molecular properties are often best described with the aid of mathematical expressions.'
M. Godfrey, Journal of Electroanalytical Chemistry, 269 (1989)
`... provide a panoramic view of the status and potential of molecular sciences at the end of the nineteen eighties. This four-volume set ... represents a great value for any scientific library or private collections. creating a broad-based and rich mini-series on molecular sciences.'
Structural Chemistry, 1:5

Spis treści

Mathematical Molecular Physics.- The Mathematical Definition of a Molecule and Molecular Structure.- 1. Dedication.- 2. Some Aspects of the Historical Development of the Concepts of Atoms, Molecules, and Quanta.- 3. Some Aspects of the Historical Development of Modern Quantum Mechanics and of Quantum Chemistry in Particular.- 4. Some Aspects of the Various Levels of Mathematics Involved: The Abstract Hilbert Space.- 5. On the Axioms of Quantum Theory.- 6. Some Comments about Strict and Rigorous Mathematical Proofs.- 7. Some Mathematical Tools Useful in the Quantum Theory of Atoms and Molecules.- 8. Some Properties of the Coulombic Hamiltonian.- 9. The Mathematical Definition of a Molecule.- Acknowledgement.- References.- From Geometrical Molecules to Topological Molecules: A Quantum Mechanical View.- 1. Localization, Quantization and Continuity.- 2. Wave Packet Topology.- 3. The Topology of Nuclear Configurations.- 4. Epilogue.- References.- Relativistic Molecular Physics.- Ab-Initio Relativistic Quantum Chemistry.- 1. Introduction.- 2. Relati vistic Theory for Many-Electron Systems.- 3. Relativistic Self Consistent Field Theory for Molecules.- 4. Ab-initio Fully Relativistic Calculations for Diatomics.- 5. Ab-initio Dirac—Hartree—Fock—Roothaan (DHFR) Calculations for Heavy-Atom Polyatomics.- 6. Miscellaneous Applications of the RIP Program.- 7. Conclusion and Future Prospects.- Acknowledgements.- References.- Space-Curvature Effects in Atomic and Molecular-Structure Calculations.- 1. Introduction.- 2. The One-Electron Schrödinger Equation.- 3. Multipolar Expansion of the Bielectronic Repulsion Potential.- 4. The Dirac Equation and Fine Structure Energies.- 5. The Hyperfine Structure Interactions and Parameters.- 6. The Zeeman and Stark Effects.- 7. Conclusion.- Appendix A: The Dirac—Coulomb Equation in a Space of Constant Curvature.- Appendix B: The Maxwell Equations in a Space of Constant Curvature.- References.- Molecules in Space.- Organic and Exotic Molecules in Space.- 1. Introduction.- 2. Observational Methods.- 3. Distribution and Abundance of As trophy sical Molecules.- 4. Detection and Identification of “Non Terrestrial” Species.- 5. Organic Interstellar Molecules.- Acknowledgement.- References.- Molecular Processes in the Interstellar Medium.- 1. Astrophysical Background.- 2. Gas Phase Formation Processes.- 3. Examples of the Necessary Interplay Between Interstellar and Molecular Studies.- 4. Conclusion.- References.- Small Molecular Structures.- Electric and Magnetic Properties for the Ground and Excited States of Molecular Hydrogen.- 1. Introduction.- 2. Basic Theory of the Hydrogen Molecule.- 3. A Molecule in an External Electric Field.- 4. A Molecule in an External Magnetic Field.- 5. Conclusions.- Acknowledgements.- References.- Photoionization Dynamics of Diatomic Molecules.- 1. Introduction.- 2. Shape Resonances.- 3. Autoionization Resonances.- 4. Conclusion.- References.- Low-Energy Electron-Molecule Dynamics.- 1. Introduction.- 2. Diatomic Molecules.- 3. Polyatomic Molecules.- 4. Conclusion.- References.- Small Naked Homonuclear Clusters of Transition Metal Atoms.- 1. Introduction.- 2. Generation and Detection.- 3. Theoretical Methods.- 4. Dimers.- 5. Trimers.- 6. Concluding Remarks.- References.- Nonrigid and Large Systems.- Understanding the Structure and Spectra of Non-Rigid Molecules.- 1. Introduction.- 2. The Treatment of Non-Rigid Triatomic Molecules.- 3. Some Results for Triatomic Systems.- 4. Conclusions.- References.- Effective Vibration-Rotation Hamiltonian of a Molecule with a Large-Amplitude Internal Motion.- 1. Introduction.- 2. Applications to Vibration-Rotation Spectroscopy.- 3. The Hamiltonian of Nitromethane.- References.- Ultrafast Dynamics of Diphenyl Polyenes: Experiment, Theory and Models of Conformational Motion Properties.- 1. Introduction.- 2. Experimental Conditions.- 3. Experimental Results.- 4. A Conformational Motion Model.- 5. Conclusion.- References.- Laser-Line Narrowing and Laser-Excited Shpol’skii Effect of Impurity Spectra of Polynuclear Aromatic Hydrocarbon Solids.- 1. Introduction.- 2. Experimental.- 3. Results and Discussion.- Acknowledgements.- References.- Molecular Interactions.- Molecular Charge Distributions and Response Functions: Multipolar and Penetration Terms; Application to the Theory of Intermolecular Interactions.- 1. Theoretical Background: Exchange Perturbation Treatments for Intermolecular Interactions.- 2. Electrostatic (1st-Order) Term: Charge Distributions and their Multicenter Multipolar Representations.- 3. Induction and Dispersion (2nd-Order) Terms: Response Functions.- 4. Conclusion.- References.- Towards Classification and Analytical Description of Molecular Interactions Including Quantum-Mechanical Many-Body Effects.- 1. Introduction: Scope of the Present Survey.- 2. Theoretical Background: Perturbative Approach to the Studies of Intermolecular Forces. The Role of Many-Body Effects.- 3. Molecular Properties Occurring in the Spherical Tensor Theory of Long-Range Interactions Between N Molecules.- 4. Contributions to the Interaction Energy in a System of N Molecules Arising from Perturbation Theory: Classification and Physical Interpretation.- 5. Mathematical Expressions for the First-, Second- and Third-Order Interaction Energies Resulting from the Quantum-Mechanical Perturbative Analysis of Long-Range Forces Between N Molecules.- 6. Towards an Analytical Description of Long-Range Molecular Interactions Including Quantum-Mechanical Many-Body Effects. The Use of Spherical Tensor Formalism and Racah—Wigner Algebra.- 7. Spherical Tensor Theory of Long-Range Molecular Interactions Including Quantum-Mechanical Many-Body Effects: Discussion of Results.- 8. Connection of E(2)disp?, ?; 2E(3)disp?, ?; ? 3E(3)disp?, ?Q; 2E(3)disp?, ?Q; 3 and E(3)disp?, ?Q; 2 with Electrical Properties of Interacting Molecules.- 9. Isotropic Interactions Within the Formalism of Spherical Tensors.- 10. Reduction of General Intermolecular Energy Expressions by Point Symmetries of Interacting Molecules.- Acknowledgements.- Appendix: Fundamental Information About Spherical Tensors and Mathematical Methods of Angular Momentum Theory.- References.- A Reappraisal of the Hydrogen Bonding Interaction Obtained by Com bining Energy Decomposition Analyses and Counterpoise Corrections.- 1. Introduction.- 2. The Interpretation of the H-Bond. The Motivation of the Present Report.- 3. Analysis of the Non-Covalent Interactions. Decomposition of the Interaction Energy.- 4. The Use of the Energy Decomposition in the Interpretation of the Hydrogen Bonding.- 5. The Use of Chemical Groups in the Interpretation of Hydrogen Bonding.- 6. Counterpoise Corrections to the Basis Set Superposition Error.- 7. A Test Case: The Effect of CP Corrections on ?Eeq and Req.- 8. A Test Case: Interpretation of the Hydrogen Bonding Using CP Corrected Energy Components.- 9. Conclusions.- Acknowledgements.- References.- Theoretical Approaches to Crystals.- Ab-Initio Potential Functions for Crystals and Ab-Initio Crystal Orbitals.- 1. Introduction.- 2. Methodology.- 3. Results and Discussion.- 4. Conclusions.- Acknowledgements.- References.- Molecular-Orbital Approach to Crystal-Field Theory for Transition Elements in Solids.- 1. Introduction.- 2. From Lanthanides to d-Transition Elements.- 3. The Crystal Field in the Atomic Spectroscopy Scheme.- 4. Extracting Crystal-Field Parameters from Paramagnetic Data.- 5. Simulating Crystal-Field Parameters from Structural Data.- References.- Lutetium Bisphthalocyanine: The First Molecular Semiconductor.- 1. Introduction.- 2. Definition of Molecular Materials.- 3. Conduction in Molecular Materials.- 4. Bands and Localized Models of Conduction.- 5. Definition of a Molecular Semiconductor.- 6. Lutetium Bisphthalocyanine: The First Molecular Semiconductor.- 7. Molecular Material Based Junctions.- 8. Conclusion.- Acknowledgements.- References.- From Quantum Chemistry to Organic Optical Signal Processing: A Computer-Aided Molecular Engineering Approach.- 1. Introduction.- 2. The Concept of an “Optimized” Material in Quadratic Nonlinear Optics.- 3. Quantum Theory of (Hyper)Polarizabilities in Molecules and Oligomers.- 4. Molecular and Crystal Engineering of Organic Materials.- 5. Conclusions.- Acknowledgements.- References.- Electronic Structure and the Classification of Materials.- 1. Introduction.- 2. The Electronic Structure of Molecules.- 3. Quantum Mechanics for Materials.- 4. Localization.- 5. Canonical Electronic-Structure Types.- Acknowledgements.- References.