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London Dispersion Forces in Molecules, Solids and Nano-structures : an introduction to physical models and computational methods / by János Ángyán, John Dobson, Georg Jansen and Tim Gould.

Ángyán, János, 1956- (författare)
Dobson, John (författare)
Jansen, Georg (författare)
Gould, Tim (författare)
ISBN 9781782623861
Publicerad: Cambridge : Royal Society of Chemistry, 2020
Engelska online resource (xxiii, 434 sidor)
Serie: Theoretical and Computaional Chemistry Series, 2041-319X ; 16
  • E-bok
Innehållsförteckning Sammanfattning Ämnesord
Stäng  
  • 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(r⃑), ∇ρ(r⃑), τ(r⃑), 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 -- APPENDIX 1: Many-electron Quantum Mechanics -- APPENDIX 2: Linear Response and the Fluctuation–Dissipation Theorem -- APPENDIX 3: Basics of Groundstate Density Functional Theory -- APPENDIX 4: Some Useful Mathematics -- APPENDIX 5: Partitioning Into Atoms -- APPENDIX 6: Polarisation Approximation: Higher-order and Many-body Contributions. 
  • 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. 

Ämnesord

Intermolecular forces  -- Computer simulation. (LCSH)
Molecules  -- Mathematical models. (LCSH)

Genre

Electronic books 

Indexterm och SAB-rubrik

Uceeb Molekylstruktur och atomstruktur

Klassifikation

541.226 (DDC)
Uceeb (kssb/8)
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