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Concepts of mathematical physics in chemistry : a tribute to Frank E. Harris. Part B /
This volume presents a series of articles concerning current important topics in quantum chemistry.
| Clasificación: | Libro Electrónico |
|---|---|
| Otros Autores: | , |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
London :
Academic Press, an imprint of Elsevier,
2016.
|
| Edición: | First edition. |
| Colección: | Advances in quantum chemistry ;
72. |
| Temas: | |
| Acceso en línea: | Texto completo |
Tabla de Contenidos:
- Front Cover; Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris
- Part B; Copyright; Contents; Preface; Contributors; Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods; 1. Introduction and Motivation; 2. Definition of the Effective Classical System; 3. Pair Correlations in the Uniform Electron Gas; 4. Charges in a Harmonic Trap; 5. Discussion; Acknowledgments; References; Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid; 1. Introduction; 2. Theoretical Model; 3. Results and Discussion; 4. Conclusions.
- AcknowledgmentReferences; Chapter Three: Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application ...; 1. Introduction; 2. Theory; 3. Computational Details, Results, and Discussion; 4. Conclusions; Acknowledgments; References; Chapter Four: Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuu ...; 1. Introduction; 2. Experimental and Computational Details; 2.1. Chemicals; 2.2. Steady-State Spectroscopy; 2.3. Methodology and Computational Details; 3. Results and Discussion.
- 3.1. Steady-State Spectroscopy3.2. Geometry Optimization and Properties of the Ground State of 9-ACA in Solution; 3.3. Absorption Spectra: A Comparison with Experiments; 3.4. Geometry and Electron Distribution of the S1 Optimized State; 3.5. Fluorescence Spectra: Comparison with the Experimental Data; 3.6. Comparison of the State Specific Versus Linear Response Models; 4. Conclusions; Acknowledgments; References; Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Elem...; 1. Foreword; 2. Introduction; 3. Methodology.
- 3.1. Pr�ecis3.2. Time Propagation Using the SIL; 3.3. Finite Elements; 3.4. The Essential DVR and Its Finite-Element Generalization; 3.5. FE-DVR Matrix Elements; 3.5.1. An FE-DVR in Spherical Coordinates; 3.5.2. Two-Electron Integrals; 4. Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom; 5. Performance and Scaling of the Helium FE-DVR Code; 6. Summary, Conclusions, and Future Directions; Acknowledgments; References; Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure; 1. Introduction.
- 1.1. Configuration Interaction1.2. SCI-TEE and the Full Configuration List; 1.3. Approximate Prediction of CI Coefficients; 1.4. Pruning of the Full Configuration List; 1.5. Inquiring the TEE of SCI on the Pruned List; 1.6. Steps of a SCI-TEE Calculation; 1.7. Outline; 2. Molecular CI; 2.1. Preselection of Configurations; 2.2. Highlights of SCI-TEE Applied to H2O Ground State; 2.3. Symmetric Dissociation of H2O Ground State; 3. Atomic CI; 3.1. Optimized Atomic Orbital Bases with Prescribed Completness Error; 3.2. Ne Ground State with Large Orbital Bases; 3.3. Overview of New Applications.