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

  • 1st Edition, Volume 72 - January 14, 2016
  • Latest edition
  • Editors: John R. Sabin, Remigio Cabrera-Trujillo
  • Language: English

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, includ… Read more

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

Table of contents

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

Product details

  • Edition: 1
  • Latest edition
  • Volume: 72
  • Published: January 18, 2016
  • Language: English

About the editors

JS

John R. Sabin

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
Professor of Physics and Chemistry Emeritus, University of Florida, and Adjungeret Professor, University of Southern Denmark

RC

Remigio Cabrera-Trujillo

Affiliations and expertise
Universidad Nacional Autonoma de Mexico, Mexico

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