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Computational Chemistry: From the Hydrogen Molecule to Nanostructures Kapitel lesen Erstes Kapitel lesen

2017 | OriginalPaper | Buchkapitel

8. Intermolecular Interactions

verfasst von : Alston J. Misquitta

Erschienen in: Handbook of Computational Chemistry

Verlag: Springer International Publishing

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Abstract

Van der Waals interactions determine a number of phenomena in the fields of physics, chemistry and biology. As we seek to increase our understanding of physical systems and develop detailed and more predictive theoretical models, it becomes even more important to provide an accurate description of the underlying molecular interactions. The goal of this chapter is to describe recent developments in the theory of intermolecular interactions that have revolutionised the field due to their comparatively low computational costs and high accuracies. These are the symmetry-adapted perturbation theory based on density functional theory (SAPT(DFT)) for interaction energies and the Williams–Stone–Misquitta (WSM) method for molecular properties in distributed form. These theories are applicable to systems of small organic molecules containing as many as 30 atoms each and have demonstrated accuracies comparable to the best electronic structure methods. We also discuss the numerical aspects of these theories and recent applications which demonstrate the range of problems that can now be approached with these accurate ab initio methods.

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Vorheriges Kapitel Introduction to Response Theory
Nächstes Kapitel Molecular Dynamics Simulation: From “Ab Initio” to “Coarse Grained”
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Metadaten
Titel
Intermolecular Interactions
verfasst von
Alston J. Misquitta
Copyright-Jahr
2017
Buch
Handbook of Computational Chemistry

Print ISBN: 978-3-319-27281-8

Electronic ISBN: 978-3-319-27282-5

Copyright-Jahr: 2017

DOI
https://doi.org/10.1007/978-3-319-27282-5_6