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

Xiang Li, Zhuang Liu, Kangning Peng, Wei Luo, Rui Zheng

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Article in Molecules (Basel, Switzerland), 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Xiang LiCollege of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China.

Zhuang LiuCollege of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China.

Kangning PengCollege of Physical Education, Nanchang Normal University, Nanchang 330032, China.

Wei LuoSchool of Science, East China University of Technology, Nanchang 330100, China.

Rui ZhengCollege of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China.

Funding

Henan Science and Technology Department 252102211100Jiangxi Provincial Department of Science and Technology 20242BAB20031Jiangxi Provincial Department of Science and Technology 20252BAC240159Nanchang Normal University NSBSJJ2023010National Natural Science Foundation of China 12464038National Natural Science Foundation of China 12564035

6 · The paper itself

Abstract

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 set (CBS) limit. All three complexes exhibit a consistent topological pattern: the global minimum corresponds to a collinear Rg-Cu-F configuration, and the local minimum corresponds to an anti-linear Rg-F-Cu configuration. As the atomic number of noble gas increases, the Rg-Cu equilibrium distance lengthens while the binding strength remarkably enhances. Bound state calculations were performed based on these PESs to yield rotational levels, which can be used to derive the intermolecular vibrational frequencies, molecular structures and spectroscopic parameters for all primary isotopologues. The predicted rotational constants

Indexed as

isotopic effectsnoble gas–metal complexespotential energy surfacesspectroscopic parameters

Identifiers

PMID42738683

DOI10.3390/molecules31173025

PMCPMC13567284

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