| Edition |
First edition. |
| Description |
1 online resource (xii, 235 pages). |
|
text txt rdacontent |
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computer c rdamedia |
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online resource cr rdacarrier |
| Series |
Advances in quantum chemistry, 0065-3276 ; Volume 72 |
|
Advances in quantum chemistry ; 72.
|
| Bibliography |
Includes bibliographical references and index. |
| Summary |
This volume presents a series of articles concerning current important topics in quantum chemistry. |
| Note |
Print version record. |
| Contents |
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. |
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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. |
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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. |
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3.1. Précis3.2. 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. |
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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. |
| Subject |
Mathematical physics.
|
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Chemistry -- Mathematics.
|
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Physique mathématique.
|
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SCIENCE / Energy
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SCIENCE / Mechanics / General
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SCIENCE / Physics / General
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Chemistry -- Mathematics
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Mathematical physics
|
| Genre/Form |
Festschriften
|
|
Festschriften.
|
| Added Author |
Sabin, John R., editor.
|
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Cabrera-Trujillo, Remigio, editor.
|
| Other Form: |
Print version: Concepts of mathematical physics in chemistry : Part A. First edition 9780128039847 |
| ISBN |
9780128039847 |
|
9780128039854 electronic bk. |
|
012803985X electronic bk. |
|
0128039841 |
|
9780128039847 |
| Standard No. |
GBVCP 879389796 |
|
UKMGB 017677682 |
|
