Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B

Table of Contents

1. Cover image
2. Title page
3. Table of Contents
4. Copyright
5. Preface
6. Contributors
7. Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods
   1. Abstract
   2. 1 Introduction and Motivation
   3. 2 Definition of the Effective Classical System
   4. 3 Pair Correlations in the Uniform Electron Gas
   5. 4 Charges in a Harmonic Trap
   6. 5 Discussion
   7. Acknowledgments
8. Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid
   1. Abstract
   2. 1 Introduction
   3. 2 Theoretical Model
   4. 3 Results and Discussion
   5. 4 Conclusions
   6. Acknowledgment
9. Chapter Three: Implementation of a Parallel Linear-Response Coupled-Cluster-Theory Module in ACES III: First Application to the Static Polarizabilities of the C20 Isomers and of the Biphospholylidene Dioxide and Disulfide Oligomers
   1. Abstract
   2. 1 Introduction
   3. 2 Theory
   4. 3 Computational Details, Results, and Discussion
   5. 4 Conclusions
   6. Acknowledgments
10. Chapter Four: Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuum Model: A Long-Range Corrected Time Dependent Density Functional Study
    1. Abstract
    2. 1 Introduction
    3. 2 Experimental and Computational Details
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
11. Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation
    1. Abstract
    2. 1 Foreword
    3. 2 Introduction
    4. 3 Methodology
    5. 4 Application of the FE-DVR/SIL Approach: Two-Photon DI of the Helium Atom
    6. 5 Performance and Scaling of the Helium FE-DVR Code
    7. 6 Summary, Conclusions, and Future Directions
    8. Acknowledgments
12. Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure
    1. Abstract
    2. 1 Introduction
    3. 2 Molecular CI
    4. 3 Atomic CI
    5. 4 Conclusions and Roadmap
    6. Acknowledgments
13. Chapter Seven: On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters = 1–10) Clusters
    1. Abstract
    2. 1 Introduction
    3. 2 Computational Details
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
14. Chapter Eight: Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
    1. Abstract
    2. 1 Introduction
    3. 2 Synopsis of the Theory
    4. 3 Results and Discussion
    5. 4 Conclusions
    6. Acknowledgments
15. Chapter Nine: The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms
    1. Abstract
    2. 1 Introduction
    3. 2 Basic Equations
    4. 3 Partitioning of the Dirac Equation
    5. 4 Point Nucleus and Hyperfine Interactions
16. Index