Cargando…
Advances in quantum chemistry. Volume 25 /
ADVANCES IN QUANTUM CHEMISTRY VOL 25 Z.
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
New York :
Academic Press,
1994.
|
| Colección: | Advances in quantum chemistry ;
v. 25. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- 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. Summary9. 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 Techniques1. 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