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arXiv · 1507.08591

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

Yu-Ting Chen·Kerwin Hui·Jeng-Da Chai
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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 performance of the corresponding Hartree-Fock theory, second-order Moller-Plesset perturbation theory, and density functional theory is 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.

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Yu-Ting Chen, Kerwin Hui, Jeng-Da Chai. 2015-07-30. Van der Waals interactions in rare-gas dimers: The role of interparticle interactions. https://doi.org/10.1039/c5cp06317e

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