Principles and Practices of Molecular Properties

Theory, Modeling, and Simulations

Patrick Norman, Kenneth Ruud, Trond Saue

• Publisher: Wiley
• Year: 2018
• Print ISBN: 9780470725627
• eBook ISBN: 9781118794814
• Edition: 1
• Topic: Technology & Engineering
• Subtopic: Materials Science
• Index: Technology & Engineering

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance

Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician's microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems.

This important resource in physical chemistry offers: 

• A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint
• The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties
• Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei
• An introduction to approximate state response theory that serves as an everyday tool for computational chemists
• A unified presentation of prominent molecular properties

Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

 

Table of contents

• Cover
• Title Page
• Copyright
• Table of Contents
• Preface
• Chapter 1: Introduction
• Chapter 2: Quantum Mechanics
• Chapter 3: Particles and Fields
• Chapter 4: Symmetry
• Chapter 5: Exact-State Response Theory
• Chapter 6: Electronic and Nuclear Contributions to Molecular Properties
• Chapter 7: Approximate Electronic State Response Theory
• Chapter 8: Response Functions and Spectroscopies
• Appendix A: Abbreviations
• Appendix B: Units
• Appendix C: Second Quantization
• Appendix D: Fourier Transforms
• Appendix E: Operator Algebra
• Appendix F: Spin Matrix Algebra
• Appendix G: Angular Momentum Algebra
• Appendix H: Variational Perturbation Theory
• Appendix I: Two-Level Atom
• Index
• End User License Agreement