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Effective screening of medium-assisted van der Waals interactions between embedded particles

 
: Fiedler, J.; Walter, M.; Buhmann, S.Y.

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Volltext (PDF; )

The Journal of chemical physics 154 (2021), Nr.10, Art. 104102, 10 S.
ISSN: 0021-9606
Deutsche Forschungsgemeinschaft DFG
BU 1803/6-1
Deutsche Forschungsgemeinschaft DFG
BU 1803/3-1
Deutsche Forschungsgemeinschaft DFG
WA 1687/10-1
Englisch
Zeitschriftenaufsatz, Elektronische Publikation
Fraunhofer IWM ()
dispersive interactions; embedded particles; Gauss quadratures; interacting particles; resonance frequency; simple expression; small molecules; Van Der Waals interactions

Abstract
The effect of an implicit medium on dispersive interactions of particle pairs is discussed, and simple expressions for the correction relative to vacuum are derived. We show that a single point Gauss quadrature leads to the intuitive result that the vacuum van der Waals C6-coefficient is screened by the permittivity squared of the environment evaluated near to the resonance frequencies of the interacting particles. This approximation should be particularly relevant if the medium is transparent at these frequencies. In this manuscript, we provide simple models and sets of parameters for commonly used solvents, atoms, and small molecules.

: http://publica.fraunhofer.de/dokumente/N-633603.html