Advances in Quantum Chemistry
Academic Press
Published on 11. May 1994
319 pages
978-0-08-058250-4 (ISBN)
Description
Advances in Quantum Chemistry
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Per-Olov Lowden | John R. Sabin | Michael C. Zerner
Advances in Quantum Chemistry: v. 25
Book
03/1994
Academic Press
€75.64
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Content
- Front Cover
- Advances in Quantum Chemistry, Volume 25
- Copyright Page
- Contents
- Contributors
- Preface
- Chapter 1. Aspects of Non-Linear-Optical Calculations
- 1. Introduction
- 2. Definitions and Units
- 3. Electric Fields
- 4. Magnetic Fields
- 5. Future Directions
- References
- Chapter 2. The Mechanics of Ionic Motion in Molecular Channels
- 1. Introduction
- 2. The Channel Model
- 3. Classical Mechanical Harmonic Oscillator Analyses
- 4. Free and Nearly Free Ions
- 5. Tight Binding Analysis
- 6. Estimates for Two or More Ions per Channel
- 7. A Model of Ion-Gating into Biological Conduction Channels
- 8. Summary
- 9. Appendices
- References
- Chapter 3. Molecular Integrals over Gaussian Basis Functions
- 1. Quantum Chemical Procedures
- 2. Basis Functions
- 3. A Survey of Gaussian Integral Algorithms
- 4. The PRISM Algorithm
- 5. Prospects for the Future
- 6. Acknowledgments
- References
- Chapter 4. Soliton Dynamics in trans-Polyacetylene
- Abstract
- 1. Introduction
- 2. Ab initio Calculations on trans-Butadiene
- 3. The Pariser Parr Pople Model
- 4. Parametrization
- 5. Static Properties
- 6. Dynamics
- 7. Conclusion
- References
- Chapter 5. Molecular Quantum Similarity: Theoretical Framework, Ordering Principles, and Visualization Techniques
- 1. Introduction
- 2. Beyond the Expectation Value Concept: Expectation Functions
- 3. General Quantum Similarity Measures
- 4. Approximate QSM
- 5. Manipulation of Similarity Measures: Similarity Indices
- 6. Ordering Molecular Sets: Mendeleev's Conjecture
- 7. Practical QSM Computation
- 8. Visualization Techniques
- 9. Application Examples
- 10. Conclusions
- Appendix A: Figures
- Appendix B: Molecular Quantum Similarity Associated Integrals
- References
- Index
