London Dispersion Forces in Molecules, Solids and Nano-structures : An Introduction to Physical Models and Computational Methods

Ángyán, János/ Dobson, John/ Jansen, Georg

Royal Society of Chemistry（2020/04発売）

• 製本 Hardcover:ハードカバー版／ページ数 458 p.
• 言語 ENG
• 商品コード 9781782620457
• DDC分類 541.226

Full Description

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.

Contents

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