Advances in Quantum Chemistry
Academic Press
Published on 4. October 1989
452 pages
978-0-08-058245-0 (ISBN)
Description
Advances in Quantum Chemistry
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John R. Sabin | Michael C. Zerner | Per-Olov Lowden
Advances in Quantum Chemistry: v. 20
Book
08/1989
Academic Press
€122.15
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume 20
- Copyright Page
- Contents
- Contributors
- Preface
- Announcement of New Format
- Chapter 1. The State of Surface Structural Chemistry: Theory, Experiment, and Results
- 1. Introduction
- 2. Experimental Techniques for Surface Structure Determination
- 3. The Theory of Modern Techniques for Surface Structure Analysis
- 4. The Theory of Surface Chemistry and Bonding
- 5. Results of Surface Crystallography
- 6. Future Needs and Directions of Surface Studies
- References
- Chapter 2. On the Change of Spectra Associated with Unbounded Similarity Transformations of a Many-Particle Hamiltonian and the Occurrence of Resonance States in the Method of Complex Scaling. Part II. Applications to the Hartree-Fock Scheme Based on the Bi-Variational Principle
- 1. Introduction
- 2. Brief Review of Some of the Results in the Previous Studies of the Stability Problem for a Pair of Adjoint Operators
- 3. Similarity Transformation of a Many-Particle Operator and Its Consequences in the Hartree-Fock Scheme
- 4. Properties of a Many-Particle Hamiltonian under Complex Scaling
- 5. Numerical Application of the Complex Scaling Method in the Hartree-Fock Approximation
- 6. Conclusions and Acknowledgments
- Appendix A. Treatment of One-Particle Subspaces of Order N, Which Are Stable under Complex Conjugation
- References
- Chapter 3. Newton Based Optimization Methods for Obtaining Molecular Conformation
- 1. Introduction
- 2. Characterization of Minima
- 3. Optimization Algorithms
- 4. Line Search Strategy
- 5. Search Directions
- 6. Analysis of Search Direction Methods
- 7. Computational Procedures
- 8. Results
- 9. Conclusions
- Appendix
- References
- Chapter 4. Use of Cluster Expansion Methods in the Open-Shell Correlation Problem
- 1. Introduction
- 2. "Theoretical Model Chemistry" and Its Relevance to the Open-Shell Formalisms
- 3. Cluster Expansion and Size-Extensivity
- 4. Categorization of the Open-Shell Many Body Formalisms
- 5. Semi-cluster Expansion Theories for the Open-Shell States
- 6. Full Cluster Expansion Theories in Hilbert Space
- 7. Full Cluster Expansion Theories in Fock Space
- 8. Size-Extensive Formulations with Incomplete Model Space (IMS)
- 9. Concluding Remarks
- References
- Chapter 5. Jacobi Rotations: A General Procedure for Electronic Energy Optimization
- 1. Introduction
- 2. Elementary Jacobi Rotations
- 3. Variation of Quantum Mechanical Objects in the MO Framework via Elementary Jacobi Rotations
- 4. Some Application Examples
- 5. Monoconfigurational Energy Expressions
- 6. Multiconfigurational Energy Expression
- 7. Optimization of Rotation Sine
- References
- Appendix I
- Appendix II
- Index
