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Recent advances in computational chemistry /
Advances in Quantum Chemistry publishes surveys of current developments in the rapidly developing field of quantum chemistry--a field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researche...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
San Diego :
Academic Press,
�1997.
|
| Colección: | Advances in quantum chemistry ;
v. 28. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Advances in Quantum Chemistry, Volume 28; Copyright Page; Contents; Contributors; Preface; Conference Participants; Introductory Remarks; Chapter 1. Diatomic Molecules: Exact Solutions of HF Equations; 1. Introduction; 2. FD HF Method Development; 3. The Calibration of Basis Sets; 4. Full CI with Numerical Orbitals; 5. One-Electron Diatomic States; 6. Future Developments; 7. Summary; 8. Acknowledgments; References; Chapter 2. Perturbation Theory for Low-Spin Open-Shell States; 1. Introduction; 2. Basic Formalism; 3. MFller-Plesset UGA Based PT; 4. Epstein-Nesbet UGA Based PT
- 5. Applications6. Conclusions; 7. Acknowledgments; References; Chapter 3. The Contracted Schr�Odinger Equation:Some Results; 1. Introduction; 2. Theoretical Outline; 3. RDM's Approximations; 4. Computational Details; 5. Results and General Discussion; 6. Acknowledgments; References; Chapter 4. Distributed Gaussian Basis Sets: Some Recent Results and Prospects; 1. Introduction; 2. Basis Sets for Atoms; 3. Distributed Gaussian Basis Sets; 4. Independent Particle Models; 5. Electron Correlation Effects; 6. Summary and Prospects; 7. Acknowledgments; References
- Chapter 5. The Nuclear Motion Problem in Molecular Physics1. Introduction; 2. The Schr�Odinger Equation for Bound Molecular States; 3. Separating Electronic and Nuclear Motions; 4. The Relationship of Nuclear Motion to Electronic Structure; 5. Conclusions; References; Chapter 6. Combining Quantum Chemistry and Molecular Simulation; 1. Introduction; 2. Hybrid Method; 3. The Conformations of Dimethoxy Ethane in Aqueous Solution; 4. Prospects and Loose ends; References; Chapter 7. Solvent Effects from a Sequential Monte Carlo-Quantum Mechanical Approach; 1. Introduction; 2. Monte Carlo Simulation
- 3. Sequential Monte Carlo
- Quantum Mechanical Analysis4. Summary; 5. Acknowledgments; References; Chapter 8. Energy Deposition of Swift Alphas in Neon: An Electron Nuclear Dynamics Study; 1. Introduction; 2. Theory; 3. Results; 4. Summary; 5. Acknowledgments; References; Chapter 9. Theoretical Modeling of Spectra and Collisional Processes of Weakly Interacting Complexes; 1. Introduction; 2. Ab Initio Potential Energy Surfaces; 3. Ab Initio Interaction-Induced Properties; 4. Applications; 5. Summary and Conclusions; References
- Chapter 10. Quantum Chemical Treatment of Molecules in Condensed Disordered Media1. Introduction; 2. Aqueous Free Energies of Solvation of Organic Compounds; 3. Tautomeric Equilibrium Constants; 4. Dipole Moments and Charge Distribution; 5. Conclusions; References; Chapter 11. Determining the Shapes of Molecular Electronic Bands from Their Intensity Distribution Moments; 1. Introduction; 2. General Theory; 3. One-Dimensional Problems; 4. Results; 5. Summary; 6. Acknowledgments; References