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Quantum frontiers of atoms and molecules /
| Clasificación: | Libro Electrónico |
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| Otros Autores: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Hauppauge, N.Y. :
Nova Science Publishers,
©2011.
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| Colección: | Chemistry research and applications series.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- QUANTUM FRONTIERS OF ATOMS AND MOLECULES ; QUANTUM FRONTIERS OF ATOMS AND MOLECULES ; CONTENTS ; FOREWORD ; ATOMS AND MOLECULES AS THE QUANTUM FRONTIERS OF LIFE ; FULFILLING DIRAC'S PROMISE ON QUANTUM CHEMICAL BOND ; Abstract ; 1. Introduction ; 2. Dirac-Schrödinger Equivalence ; 3. Quantum Chemical Bond ; 3.1. Binding Functions and the Chemical Bond ; 3.2. Chemical Bond by Dirac Equation ; 4. Conclusion ; References ; DUALITY WITHIN THE STRUCTURE OF COMPLEMENTARITY: RIGHT WHERE IT HAS NO PLACE TO BE ; Abstract ; 1. Why a Reappraisal Is Necessary ; 2. The Relevance of the Classical Framework.
- 3. On the Two Kinds of Incompatibility 4. Wholeness and the Proper Logic for Complementarity ; 5. The Reduction of Duality ; References ; COMPLEMENTARITY OUT OF CONTEXT: ESSAY ON THE RATIONALITY OF BOHR'S THOUGHT; Abstract ; 1. Complementarity Contextualized ; 2. Complementarity: A Stumbling Block on the Way to Context ; 3. The Duality Route to Context ; 4. Incommensurability: Last Resort-and Last Exit ; 5. The Concept of Action Quantization ; 6. Tying Loose Ends ; Appendix ; Notes ; References ; MOLECULAR INTEGRALS OVER SLATER-TYPE ORBITALS. FROM PIONEERS TO RECENT DEVELOPMENTS; Abstract.
- 1. Introduction2. Early History of the Slater Orbitals; 3. History of the STO Computer Programs; 4. Slater Orbitals & Gaussian Orbitals; 5. Types of Exponentially Decaying Orbital, Based on Eigen-functions for One-Electron Atoms; 6. Types of Integral over Slater Orbitals; 6.1. One-Electron Integrals; 6.2. Two-Electron Integrals; 6.3. Three- and Four-Electron Integrals; 7. Methods in the Literature; 7.1. Single-Center Expansion; 7.2. Gaussian Expansion; 7.3. Gaussian Transform Method; 7.4. Fourier-Transform Method; 7.5. Use of Sturmians; 7.6. Elliptic Coordinate Method.
- 8. General Two-electron Exponential Type Orbital Integrals in Poly-Atomics without Orbital Translations8.1. Introduction; 8.2. Basis Sets; 8.3. Programming Strategy; 8.4. Avoiding ETO Translations for Two-Electron Integrals over Three and Four Centers; 8.5. Numerical Results of Coulomb Resolutions: Efficiency; 8.6. Selected Exchange Integrals for the CH3F Molecule (Evaluated Using the Coulomb Resolution); 8.7. Conclusions; 9. Explicitly Correlated Methods for Molecules; 10. Highly Accurate Calculations Using STOs; 11. Closing Remarks; Acknowledgements; References.
- TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMSAbstract; 1. Introduction; 2. Historical Development; A. Tunneling in Physics; B. Tunneling in Chemistry; C. Tunneling in Coupled Systems; 3. The Method; A. Dynamics of the Coupled System in the Absence of Driving; B. Dynamics of the Coupled System in the Presence of External Driving; 4. Results and Discussion; A. Tunneling in the Coupled System in Absence of External Driving; B. Tunneling Dynamics in the Coupled System in the Presence of an External Electric Field Coupled to the Tunneling Coordinate.