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Issue 4, 2016
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The van der Waals interactions in rare-gas dimers: the role of interparticle interactions

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Abstract

We investigate the potential energy curves of rare-gas dimers with various ranges and strengths of interparticle interactions (nuclear–electron, electron–electron, and nuclear–nuclear interactions). Our investigation is based on the highly accurate coupled-cluster theory associated with those interparticle interactions. For comparison, the performances of the corresponding Hartree–Fock theory, second-order Møller–Plesset perturbation theory, and density functional theory are also investigated. Our results reveal that when the interparticle interactions retain the long-range Coulomb tails, the nature of van der Waals interactions in the rare-gas dimers remains similar. By contrast, when the interparticle interactions are sufficiently short-range, the conventional van der Waals interactions in the rare-gas dimers completely disappear, yielding purely repulsive potential energy curves.

Graphical abstract: The van der Waals interactions in rare-gas dimers: the role of interparticle interactions

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Article information


Submitted
17 Oct 2015
Accepted
10 Dec 2015
First published
17 Dec 2015

Phys. Chem. Chem. Phys., 2016,18, 3011-3022
Article type
Paper
Author version available

The van der Waals interactions in rare-gas dimers: the role of interparticle interactions

Y. Chen, K. Hui and J. Chai, Phys. Chem. Chem. Phys., 2016, 18, 3011
DOI: 10.1039/C5CP06317E

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