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Advances in quantum chemistry. Vol. 66 /
Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. It features detailed reviews written by leading international researchers. Th...
| Clasificación: | Libro Electrónico |
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| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Amsterdam :
Academic Press,
2013.
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| Temas: | |
| Acceso en línea: | Texto completo Texto completo |
Tabla de Contenidos:
- Front Cover; Advances in Quantum Chemistry; Copyright; Contents; Preface; Contributors; Chapter One: Review of Off-Diagonal Long-Range Order and High-Temperature Superconductivity from Repulsive Electronic Cor ... ; 1. Introduction; 2. Yang's ODLRO and the Second-Order Reduced Density Matrix; 3. Stabilization with Coulombic Repulsions; 4. The Effective Hamiltonian; 5. Application to Alternant High-Tc Lattices; 6. Iron-Based Superconductors; 7. Cuprate Superconductors; 8. ODLRO and Condensate Wavefunctions; 9. Conclusion; Appendix A. The Density Matrix: The Extreme State and ODLRO.
- Appendix B. Partitioning Technique: Wave and Reaction OperatorsAcknowledgments; References; Chapter Two: Conundrums in Chemical Physics; 1. Introduction and Scope; 2. Electron Transfer Reactions: Landau and Marcus; 2.1. Quantum mechanics: The Landau-Zener model; 2.2. Application to electron transfer processes; 2.3. The Marcus model; 2.4. Simple estimations of the numerical electrostatic quantities; 3. Reaction Path Curvature and the Affine Transformation; 4. Transition State Theory; 5. Stochastic Approaches; 5.1. The Liouville equation; 5.2. Fluctuations and the Langevin equation.
- 5.3. The Fokker-Planck equation5.4. The Klein-Kramers equation; 6. Generalized Density Matrices: Feasibility and Relevance; 6.1. Quantum and classical mechanics; 6.2. Superoperator formalism; References; Further Reading; Quantum mechanics; Chemical kinetics; Miscellaneous; Chapter Three: Some Recent Developments in the Simplest-Level Electron Nuclear Dynamics Method: Theory, Code Implementati ... ; 1. Introduction; 2. New Developments in the SLEND Theory; 2.1. END and SLEND; 2.2. The SLEND/KSDFT method; 2.3. SLEND+ECP and SLEND/KSDFT+ECP; 2.4. Dynamical properties calculations.
- 3. The CS Structure of SLEND and SLEND/KSDFT3.1. END and the CS theory; 3.2. Rigorous definition of CS sets and their construction; 3.3. Nuclear vibrational CS for the vibrational CSQRP; 3.4. Nuclear rotational CS for the rotational CSQRP; 3.5. Electronic CS; 4. Implementation: CSDYN and PACE; 5. Applications; 5.1. Vibrational state-to-state and ET total dynamical properties; 5.2. Applications of SLEND/KSDFT and SLEND+ECP; 5.3. Applications to PCT; 6. Summary; Acknowledgments; References.
- Chapter Four: A Unified Framework for the Polarizable Embedding and Continuum Methods Within Multiconfigurational Self-co ... 1. Introduction; 2. Theoretical Basis for the Three Environment Models; 2.1. The spherical cavity model; 2.2. The polarizable continuum model; 2.3. The polarizable embedding model; 2.4. A general effective environment operator; 3. The MCSCF Wave Function Within a Polarizable Environment; 3.1. Parameterization of the time-independent MCSCF wave function; 3.2. Environmental contributions to the electronic gradient.