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...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Sabin, John R., Br�andas, Erkki
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam : Academic Press, 2009.
Edición:1st ed.
Colección:Advances in quantum chemistry.
Temas:
Quantum chemistry.
Chimie quantique.
SCIENCE > Chemistry > Physical & Theoretical.
Quantum chemistry
Acceso en línea:Texto completo

MARC

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245 0 0 |a Advances in quantum chemistry  |n Vol. 56 /  |c editors, John R. Sabin, Erkki Br�andas. 
250 |a 1st ed. 
260 |a Amsterdam :  |b Academic Press,  |c 2009. 
300 |a 1 online resource (xi, 333 pages) :  |b illustrations. 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a Advances in quantum chemistry,  |x 0065-3276 
504 |a Includes bibliographical references and index. 
588 0 |a Print version record. 
520 |a 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 articles, invited reviews and proceedings of major international conferences and workshops * Written by leading international researchers in quantum and theoretical chemistry * Highlights important interdisciplinary developments. 
505 0 |a 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 
505 8 |a 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 
505 8 |a 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 
505 8 |a 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 
505 8 |a 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 
650 0 |a Quantum chemistry. 
650 6 |a Chimie quantique.  |0 (CaQQLa)201-0045730 
650 7 |a SCIENCE  |x Chemistry  |x Physical & Theoretical.  |2 bisacsh 
650 7 |a Quantum chemistry  |2 fast  |0 (OCoLC)fst01085086 
700 1 |a Sabin, John R. 
700 1 |a Br�andas, Erkki. 
776 0 8 |i Print version:  |t Advances in quantum chemistry. Vol. 56.  |b 1. ed.  |d Amsterdam ; Boston : Academic Press, 2009  |z 0123747805  |z 9780123747808  |w (OCoLC)318780352 
830 0 |a Advances in quantum chemistry.  |x 0065-3276 
856 4 0 |u https://sciencedirect.uam.elogim.com/science/book/9780123747808  |z Texto completo 

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