Van der Waals coefficients beyond the classical shell model
نویسندگان
چکیده
منابع مشابه
Van der Waals coefficients beyond the classical shell model.
Van der Waals (vdW) coefficients can be accurately generated and understood by modelling the dynamic multipole polarizability of each interacting object. Accurate static polarizabilities are the key to accurate dynamic polarizabilities and vdW coefficients. In this work, we present and study in detail a hollow-sphere model for the dynamic multipole polarizability proposed recently by two of the...
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Fullerene molecules such as C(60) are large nearly spherical shells of carbon atoms. Pairs of such molecules have a strong long-range van der Waals attraction that can produce scattering or binding into molecular crystals. A simplified classical-electrodynamics model for a fullerene is a spherical metal shell, with uniform electron density confined between outer and inner radii (just as a simpl...
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The van der Waals interaction is a weak, long-range correlation, arising from quantum electronic charge fluctuations. This interaction affects many properties of materials. A simple and yet accurate estimate of this effect will facilitate computer simulation of complex molecular materials and drug design. Here we develop a fast approach for accurate evaluation of dynamic multipole polarizabilit...
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The van der Waals coefficients between quasispherical nanostructures can be modeled accurately and analytically by those of classical solid spheres (for nanoclusters) or spherical shells (for fullerenes) of uniform valence electron density, with the true static dipole polarizability. Here, we derive analytically and confirm numerically from this model the size dependencies of the van der Waals ...
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The interaction between charged particles via the Coulomb interaction is one of the most important features in physics and is familiar to any student of the subject. The way in which electrons and protons bind to form the hydrogen atom is also well known and is a staple of any quantum mechanics course. However, less familiar is the interaction between such bound systems at separation R, which i...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4905259