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Xiang Li

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Open access Aug 2026

Intermolecular Potential Energy Surfaces and Bound State Calculations of Rg–CuF (Rg = Ar, Kr, Xe): Insights into the Nature of Noble Gas–Metal Bonding

High-precision two-dimensional intermolecular potential energy surfaces (PESs) for Rg–CuF (Rg = Ar, Kr, Xe) were constructed at the coupled-cluster singles and doubles with non-iterative triples [CCSD(T)] level by employing aug-cc-pVXZ (X = D, T, Q) basis sets, and the energies were extrapolated to the complete basis s...

Xiang Li, Zhuang Liu, Kang-Ning Peng et al. · 0 citations

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