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Advances in quantum chemistry Vol. 56 /
Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. * Publishes art...
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam :
Academic Press,
2009.
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| Edición: | 1st ed. |
| Colección: | Advances in quantum chemistry.
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| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Advances in Quantum Chemistry Volume 56; Copyright Page; Table of Contents; Preface; Contributors; Chapter 1. Multireference and Spin-Orbit Calculations on Photodissociations of Hydrocarbon Halides; 1. Introduction; 2. Computational Methods; 3. Photodissociation of Aryl Halides; 3.1. Monohalobenzenes and heavy atomic effect; 3.2. Bromobenzene, dibromobenzene, and 1,3,5-tribromobenzene and bromine substituent effect; 3.3. Photon energy effect on the dissociation channels: chlorobenzene dissociation at 193, 248, and 266 nm
- 3.4. Chlorobenzene, chlorotoluene, and methyl substituent and rotation effects4. Photodissociation Processes of Halomethane; 4.1. Bromoiodomethane (CH2BrI); 4.2. Dichloromethane (CH2Cl2); 4.3. Diiodomethane (CH2I2); 5. Conclusions; Acknowledgments; References; Chapter 2. Quantum Linear Superposition Theory for Chemical Processes: A Generalized Electronic Diabatic Approach; 1. Introduction; 2. Basic Quantum Mechanics and Chemical Processes; 3. Basic Space-Time-Projected Quantum Formalism; 3.1. Time-projected formalism; 3.2. Configuration space basis; 4. Abstract Quantum Formalism
- 4.1. Schr�odinger equation in configuration space4.2. Electronuclear configuration space; 4.3. Hamiltonians; 4.4. Abstract generalized electronic diabatic model; 5. Semiclassical Models; 5.1. Class I models: a-BO and GED schemes; 5.2. Class II models; 6. The AO Ansatz: Nodal Patterns; 6.1. Nodal patterns; 6.2. Mapping a chemical reaction D-PES; 6.3. Generalized many-state reactivity framework; 7. Algorithms: Comments and Proposal; 7.1. Nodal patterns algorithm; 7.2. Diabatic (ghost) orbital algorithm; 7.3. Standard BO and diabatization procedures
- 7.4. How far from exact representations are GED-BO schemes?7.5. The Jahn-Teller effect and linear superposition principle; 8. Discussion; Acknowledgments; Appendix; References; Chapter 3. Exact Signal-Noise Separation by Froissart Doublets in Fast Pad�e Transform for Magnetic Resonance Spectroscopy; 1. Introduction; 2. Rational Response Function to Generic External Perturbations; 3. The Exact Solution for the General Harmonic Inversion Problem; 4. Delayed Time Series; 5. Delayed Green Function; 6. The Key Prior Knowledge: Internal Structure of Time Signals
- 7. The Rutishauser Quotient-Difference Recursive Algorithm8. The Gordon Product-Difference Recursive Algorithm; 9. Delayed Lanczos Continued Fractions; 10. Delayed Pad�e-Lanczos Approximant; 11. Fast Pad�e Transform FPT(-) Outside the Unit Circle; 12. Fast Pad�e Transform FPT(+) Inside the Unit Circle; 13. Signal-Noise Separation via Froissart Doublets (Pole-Zero Cancellations); 14. Critical Importance of Poles and Zeros in Generic Spectra; 15. Spectral Representations via Pad�e Poles and Zeros: pFPT(�) and zFPT(�); 16. Pad�e Canonical Spectra