Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B - 1st Edition - ISBN: 9780128039847, 9780128039854

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, Volume 72

1st Edition

Serial Editors: John Sabin Remigio Cabrera-Trujillo
eBook ISBN: 9780128039854
Hardcover ISBN: 9780128039847
Imprint: Academic Press
Published Date: 18th January 2016
Page Count: 248
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Table of Contents

  • Preface
  • Chapter One: Finite Temperature Quantum Effects in Many-Body Systems by Classical Methods
    • Abstract
    • 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
  • Chapter Two: Response of a DNA Hydrogen Bond to a Force in Liquid
    • Abstract
    • 1 Introduction
    • 2 Theoretical Model
    • 3 Results and Discussion
    • 4 Conclusions
    • Acknowledgment
  • 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
    • Abstract
    • 1 Introduction
    • 2 Theory
    • 3 Computational Details, Results, and Discussion
    • 4 Conclusions
    • Acknowledgments
  • 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
    • Abstract
    • 1 Introduction
    • 2 Experimental and Computational Details
    • 3 Results and Discussion
    • 4 Conclusions
    • Acknowledgments
  • Chapter Five: Time Propagation of Partial Differential Equations Using the Short Iterative Lanczos Method and Finite-Element Discrete Variable Representation
    • Abstract
    • 1 Foreword
    • 2 Introduction
    • 3 Methodology
    • 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
  • Chapter Six: Recent Progress in the Variational Orbital Approach to Atomic and Molecular Electronic Structure
    • Abstract
    • 1 Introduction
    • 2 Molecular CI
    • 3 Atomic CI
    • 4 Conclusions and Roadmap
    • Acknowledgments
  • Chapter Seven: On the Ground State Structures and Energy Properties of ConPdn (n = 1–10) Clusters
    • Abstract
    • 1 Introduction
    • 2 Computational Details
    • 3 Results and Discussion
    • 4 Conclusions
    • Acknowledgments
  • Chapter Eight: Potential Energy Curves for the Low-Lying Electronic States of KLi with Fock Space Coupled Cluster Method
    • Abstract
    • 1 Introduction
    • 2 Synopsis of the Theory
    • 3 Results and Discussion
    • 4 Conclusions
    • Acknowledgments
  • Chapter Nine: The Dirac Equation as Guide to Nonrelativistic Hamiltonian Terms
    • Abstract
    • 1 Introduction
    • 2 Basic Equations
    • 3 Partitioning of the Dirac Equation
    • 4 Point Nucleus and Hyperfine Interactions
  • Index

Description

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B, presents a series of articles concerning important topics in quantum chemistry, including 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.

Key Features

  • 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
  • Features detailed reviews written by leading international researchers

Readership

Quantum chemists, physical chemists, physicists


Details

No. of pages:
248
Language:
English
Copyright:
© Academic Press 2016
Published:
Imprint:
Academic Press
eBook ISBN:
9780128039854
Hardcover ISBN:
9780128039847

About the Serial Editors

John Sabin Serial Editor

John R. Sabin is Professor of Physics and Chemistry Emeritus at the University of Florida, and Adjungeret Professor at the University of Southern Denmark. He received the AB degree from Williams College in 1962 and the PhD from the University of New Hampshire in 1966. Thereafter he was a postdoctoral student at Uppsala University and at Northwestern University. He was Assistant Professor at the University of Missouri for three years (1968-1971) and then came to the University of Florida where he has been since.

Sabin’s research interest is in the theoretical description of the interaction of fast charged baryon projectiles with atomic and molecular targets, both as neutrals and ions. In this work, he uses molecular quantum mechanics to describe such interactions. In particular, he is interested in the mechanism of absorption of the projectile’s mechanical energy by the target, where it is mostly converted to electronic energy, which is measured by the target’s mean excitation energy. He has written some 250 articles in this and related fields.

Sabin is editor of Advances in Quantum Chemistry and has been editor of the International Journal of Quantum Chemistry. He has edited some 90 volumes and proceedings.

Affiliations and Expertise

Quantum Theory Project, University of Florida, Gainesville, FL, USA

Remigio Cabrera-Trujillo Serial Editor

Affiliations and Expertise

Universidad Nacional Autonoma de Mexico, Mexico