Ideas of Quantum Chemistry

Volume 2: Interactions

Lucjan Piela

• Publisher: Elsevier
• Year: 2020
• Edition: 3
• eBook ISBN:
  9780444642493
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

Ideas of Quantum Chemistry, Volume Two: Interactions highlights the motions and systems in quantum chemistry and the models and tools used to assess them, thus giving detailed insights into the behaviors underlying quantum chemistry. Using an innovative structure to show the logical relationships between different topics, systems and methods, it answers questions and emphasizes knowledge using practical examples. Beginning with a review of the orbital model of electronic motion in periodic systems, the book goes on to explore the correlation of electronic motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing. This third release has been updated and revised to cover the latest developments in the field. It can be used on its own as a guide to key interactions and tools or in combination with Volume Two to give a complete overview of the field. - Features a practical range of quantum chemical problems throughout to support further understanding of interactions - Uses informal language and unique structure to make complex topics accessible - Includes new sections on Electronic Currents, Electron Autocorrelation and Spintronics

Table of contents

• Cover image
• Title page
• Table of Contents
• Copyright
• Dedication
• Introduction (2)
• Chapter 1: Electronic Orbital Interactions in Periodic Systems
• Chapter 2: Correlation and Anticorrelation of Electronic Motions
• Chapter 3: Chasing the Correlation Dragon: Density Functional Theory (DFT)
• Chapter 4: The Molecule Subject to Electric or Magnetic Fields
• Chapter 5: Intermolecular Interactions
• Chapter 6: Chemical Reactions
• Chapter 7: Information Processing – The Mission of Chemistry
• Appendix A: Dirac Notation for Integrals
• Appendix B: Hartree–Fock (or Molecular Orbitals) Method
• Appendix C: Second Quantization
• Appendix D: Population Analysis
• Appendix E: Pauli Deformation
• Appendix F: Hydrogen Atom in Electric Field – Variational Approach
• Appendix G: Multipole Expansion
• Appendix H: NMR Shielding and Coupling Constants – Derivation
• Appendix I: Acceptor–Donor Structure Contributions in the MO Configuration
• Acronyms and Their Explanation
• Author Index
• Subject Index
• Sources of Photographs and Figures
• Tables