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.
Содержание
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
Об авторе
Georg Jansen is Professor for Theoretical Organic Chemistry at the University Duisburg-Essen, Germany. His research focusses on the calculation and interpretation of intermolecular interactions.
Больше книг от того же автора (ов) / редактор
831 Электронные книги в этой категории
