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

Literature Information

Publication Date 2015-12-17
DOI 10.1039/C5CP06317E
Impact Factor 3.676
Authors

Yu-Ting Chen, Kerwin Hui


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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