Advances in Quantum Chemistry
Academic Press
Published on 12. February 1979
481 pages
978-0-08-058236-8 (ISBN)
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Advances in Quantum Chemistry
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Per-Olov Lowden
Advances in Quantum Chemistry: v. 11
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01/1979
Academic Press
€90.52
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume II
- Copyright Page
- CONTENTS
- List of Contributors
- Preface
- Chapter 1. Experimental Measurements of Charge and Momentum Densities, Generalized Oscillator Strengths, and Excitation Frequencies
- I. Introduction
- II. The Bethe-Born Theory of Inelastic Electron Scattering and the Bethe Surface
- III. Elastic Scattering and One-Electron Charge Densities
- IV. Inelastic Scattering and the Electron Pair Correlation Function
- V. Forbidden Transitions and High-Momentum Transfer Spectroscopy
- VI. Compton Profile Measurements and Momentum Distributions
- VII. Inner-Shell Spectroscopy and Extended X-Ray Absorption Fine Structure
- VIII. Pulsed Electron Beam Time-of-Flight Spectroscopy
- References
- Chapter 2. Convergence Limit in the Electronic Spectra of Linear Polyenes
- I. Introduction
- II. Bond Alternation and Brillouin Gap
- III. Electronic Spectra of Polyene Mono- and Dinegative Ions: Incompleteness of Bond Alternation Theory
- IV. Many-Electron System and Hartree-Fock-Boglyubov Equation Gap
- V. Convergence Limit and Electron-Pairing Interaction
- VI. Mechanism of Pairing Interaction
- VII. Concluding Remarks
- References
- Chapter 3. Kossel Isoelectronic Series and Photoelectron Spectra
- I. Introduction
- II. Classificatory Aspects of Electron Configurations
- III. Arguments Derived from Atomic Spectra
- IV. Closed Shells as the Neutral Element of Vector Coupling
- V. Chemical Isoelectronic Series
- VI. Photoelectron Data for Ionization of Inner Shells
- VII. External Screening: Madelung and Relaxation Energies
- VIII. The Atomic Spectroscopist and Chemical Bonding
- IX. K as an Analogy to Russell-Sanders Coupling
- References
- Chapter 4. Localized Orbitals in Spectroscopy
- I. Introduction
- II. Localization Methods
- III. General Applications
- IV. Conclusions
- References
- Chapter 5. Electronic Molecular Structure, Reactivity and Intermolecular Forces: An Euristic Interpretation by Means of Electrostatic Molecular Potentials
- I. Electrostatics and Molecular Interactions
- II. The Shape of the Electrostatic Potential and Its Relationship to Electronic Molecular Structure
- III. The Electrostatic Molecular Potential in Terms of Local Group Contributions
- IV. Electrostatic Potential and Chemical Reactivity
- V. Electrostatics and Effect of a Lattice Field on Properties of a Molecular Ion
- VI. The Electrostatic Potential in Excited Electronic States
- VII. Approximations to Calculation of V and Ees
- References
- Chapter 6. Complex Eigenvalue Problems in Atoms and Molecules
- I. Introduction
- II. Kapur-Peierls Eigenvalue Problem
- III. Coupled Equations Theory
- IV. Comments on Recent Developments
- References
- Chapter 7. The Unitary Group and the Many-Body Problem
- I. Introduction
- II. Matrix Element Evaluation
- III. The Hartree-Fock Theory
- IV. The Superoperator Theory
- V. The Random-Phase Approximation
- VI. Green's Function
- VII. Summary
- References
- Chapter 8. The Zero-Range Potential Model and Its Application in Atomic and Molecular Physics
- I. Introduction
- II. Basic Relations
- III. Applications
- References
- Chapter 9. Polarization Propagator Calculations
- I. Introduction
- II. Polarization Propagator Method
- III. Electronic Spectra
- IV. Second-Order Response Properties and Sum Rules
- V. Ground-State Correlation Energies
- Appendix A. Bibliography of ab initio RPA-like Calculations
- Appendix B. A Comparison of Analytic with Diagrammatic RPA
- References
- Chapter 10. Relativistic Quantum Chemistry
- I. Introduction
- II. The Hamiltonian
- III. Atoms and Solids
- IV. Relativistic Molecular Orbitals
- V. One-Electron Systems
- VI. Dirac-Fock Calculations
- VII. Dirac-Slater Calculations
- VIII. Semiempirical Calculations
- IX. Perturbation Calculations
- X. Theories for Spectroscopic Properties
- XI. Relativity and the Periodic Table
- XII. Conclusion
- References
- Chapter 11. Fundamentals of Equilibrium Thermodynamics and Statistical Mechanics
- I. Fundamental Concepts of Equilibrium Thermodynamics
- II. State Derivatives
- III. General Properties of Equilibrium Surfaces. Phase Transformations
- IV. Fundamental Concepts of Equilibrium Statistical Mechanics
- V. The Ideal Gas under Maxwell-Boltzmann Conditions
- VI. Measurement of Thermodynamic Quantities
- VII. Equilibrium in Subsystems that are in Contact with Reservoirs
- VIII. Chemical Equilibrium
- IX. The Canonical Ensemble Formalism in Statistical Mechanics
- X. Treatment of Ideal Gases by Means of the Grand-Canonical Ensemble Method. Remarks on the Statistical Mechanics of Assemblies of Interacting Particles
- XI. Equilibrium Fluctuations in Nonconserved Quantities
- References
- Subject Index
- Contents of Previous Volumes
