London Dispersion Forces in Molecules, Solids and Nano-structures (eBook)

An Introduction to Physical Models and Computational Methods

France) Angyan Janos (University of Lorraine, Australia) Dobson John (Griffith University, Australia) Gould Tim (Griffith University, Germany) Jansen Georg (University of Duisburg-Essen (Autoren)

eBook Download: PDF

2020
434 Seiten
Royal Society of Chemistry (Verlag)
978-1-78262-386-1 (ISBN)

Infos

Reviewing current understanding of the physical origin and modelling of London dispersion forces, this book is ideal for theoretical, physical and synthetic chemists.

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London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.

Inhalt

Introduction; Basic Concepts from Toy Models; Macroscopic Lifshitz Approach; Supermolecular Wavefunction Methods; Intermolecular Perturbation Theory; Adiabatic Connection, Fluctuation–Dissipation Approach: RPA and Related Correlation Energy Methods; Dispersion Energy From Groundstate Electron “Densities” ρ( r⃗), ∇ρ( r⃗), τ( r⃗), etc.: Explicit Functionals; Dispersion Energies via Division Into Atoms or Larger Units; Some Chemical Effects of Dispersion Interactions; Periodic Solids; Low-dimensional Systems: Nanolayers, Nanotubes, Nanowires, etc.; Interaction of Molecules with Surfaces and Layers; Summary of Recommended Methods; Many-electron Quantum Mechanics; Linear Response and the Fluctuation–Dissipation Theorem; Basics of Groundstate Density Functional Theory; Some Useful Mathematics; Partitioning Into Atoms; Polarisation Approximation: Higher-order and Many-body Contributions

Produkt-Details

• Erscheint lt. Verlag: 3.4.2020
• Reihe/Serie: ISSN
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Physikalische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Quantenphysik
• Schlagworte: density functional theory • DFT • Interactions • van der Waals
• ISBN-10: 1-78262-386-8 / 1782623868
• ISBN-13: 978-1-78262-386-1 / 9781782623861