Advances in Quantum Chemistry
Academic Press
Published on 1. January 1964
384 pages
978-0-08-058226-9 (ISBN)
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Advances in Quantum Chemistry
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Per-Olov Lowden
Advances in Quantum Chemistry: v. 1
Book
12/1964
Academic Press
€93.00
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume 1
- Copyright Page
- Contents
- List of Contributors
- Preface
- Chapter 1. The Schrödinger Two-Electron Atomic Problem
- I. Introduction
- II. The Early States of the Helium Problem
- III. Advanced Methods in the Theory of Two-Electron Systems
- References
- Chapter 2. Energy Band Calculations by the Augmented Plane Wave Method
- I. The Method and Its Development
- II. The Accuracy of the Method, and Comparison with Other Methods
- III. The Determination of the Potential
- IV. Results of Augmented Plane Wave (APW) Calculations
- References
- Chapter 3. Spin-Free Quantum Chemistry
- I. Introduction
- II. The Concept of Chemical Structure
- III. The Spin-Free Formulation of Quantum Chemistry
- IV. Finite Group Algebras and Quantum Mechanics
- V. The Permutation Algebra
- VI. The Conventional Formulation
- References
- Chapter 4. On the Basis of the Main Methods of Calculating Molecular Electronic Wave Functions
- I. Some Mathematical Requirements
- II. Physical Aspects of the Problem
- III. Orbitals and Biorbitals (or Geminals)
- IV. Concluding Remarks
- References
- Chapter 5. Theory of Solvent Effects on Molecular Electronic Spectra
- I. Introduction
- II. Perturbation Theory for Solvent-Solute Interaction
- III. Onsager Model for Solvent-Solute Systems
- IV. Reduction of the Perturbation Energy Expression
- V. General Discussion of Solvent Effect in Nonpolar Solvent
- VI. Experimental Verification
- YII. Solvent Shift in Mixed Solvents
- VIII. Solvent Shift in Polar Solvents
- IX. Solvent Effect on Emission Spectra
- X. Solvent Shift and Excited State Dipole Movement
- XI. Solvent Effect on the Intensity of the Absorption Band
- XII. Concluding Remarks
- References
- Chapter 6. The Pi-Electron Approximation
- I. Introduction
- II. Quantum Mechanical Foundation
- III. Semiempirical Theory: The Over-all Structure
- IV. Semiempirical Theory: The Parameters
- V. Areas of Application, Old and New
- VI. Conclusion
- References
- Chapter 7. Recent Developments in the Generalized Hückel Method
- I. Introduction
- II. Outline of the Generalized Huckel Method
- III. General Criticisms and Some Improvements on the Generalized Hückel Method
- IV. Ethylene as a Two-Electron Problem
- V. Ethylene as a Four-Electron Problem
- VI. Two-Center Electronic Repulsion Integrals
- VII. Further Applications to Larger Molecules
- VIII. Concluding Remarks
- Refrences
- Chapter 8. Accuracy of Calculated Atomic and Molecular Properties
- I. Introduction
- II. The Double Perturbation Expansion
- III. The F-Function Technique
- IV. The First-Order Density Matrix
- V. Stable Wave Functions
- VI. Some Illustrative Results
- VII. Conclusions
- References
- Chapter 9. Recent Developments in Perturbation Theory
- I. Introduction
- II. Rayleigh-Schrödinger Perturbation Theory for a Nondegenerate State
- III. Solution of Perturbation Equations
- IV. Expectation Values and Double Perturbation Theory
- V. General Connections between Perturbation Theory and the Variational Principle
- VI. The FOPIM (First-Order Perturbation Iteration Method) and FOP-VIM (First Order Perturbation-Variation Iterative Method) Fast-Converging Iteration Procedures
- VII. Degenerate or Almost Degenerate Energy Level Perturbations
- VIII. Off-Diagonal Matrix Elements
- IX. Time-Dependent Perturbation Theory
- X. Sum Rules and the Calculation of Sums
- XI. Applications
- XII. Existence and Convergence of the Perturbation Series (by Theodore W. Palmer)
- References
- Author Index
- Subject Index
