{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T05:17:10Z","timestamp":1788239830139,"version":"build-2803163510"},"reference-count":38,"publisher":"MDPI AG","issue":"17","license":[{"start":{"date-parts":[[2026,8,28]],"date-time":"2026-08-28T00:00:00Z","timestamp":1787875200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12464038"],"award-info":[{"award-number":["12464038"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12564035"],"award-info":[{"award-number":["12564035"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["12464038"],"award-info":[{"award-number":["12464038"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"award":["12564035"],"award-info":[{"award-number":["12564035"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010857","name":"Jiangxi Provincial Natural Science Foundation","doi-asserted-by":"publisher","award":["20242BAB20031"],"award-info":[{"award-number":["20242BAB20031"]}],"id":[{"id":"10.13039\/501100010857","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100010857","name":"Jiangxi Provincial Natural Science Foundation","doi-asserted-by":"publisher","award":["20252BAC240159"],"award-info":[{"award-number":["20252BAC240159"]}],"id":[{"id":"10.13039\/501100010857","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100017700","name":"Henan Provincial Science and Technology Research Project","doi-asserted-by":"crossref","award":["252102211100"],"award-info":[{"award-number":["252102211100"]}],"id":[{"id":"10.13039\/501100017700","id-type":"DOI","asserted-by":"crossref"}]},{"name":"Nanchang Normal University of Doctoral Research Initiation Foundation","award":["NSBSJJ2023010"],"award-info":[{"award-number":["NSBSJJ2023010"]}]},{"award":["NSBSJJ2023010"],"award-info":[{"award-number":["NSBSJJ2023010"]}],"id":[{"id":"https:\/\/ror.org\/01sbpdt14","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>High-precision two-dimensional intermolecular potential energy surfaces (PESs) for Rg\u2013CuF (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\u2013Cu\u2013F configuration, and the local minimum corresponds to an anti-linear Rg\u2013F\u2013Cu configuration. As the atomic number of noble gas increases, the Rg\u2013Cu 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 B are in excellent agreement with the experimental observations, attaining a sub-MHz accuracy at the AVTZ level for Kr\u2013CuF and at the CBS limit for Ar\u2013CuF and Xe\u2013CuF. Vibrational wavefunction analysis reveals that the intermolecular vibrational modes of Kr\u2013CuF and Xe\u2013CuF are highly localized, consistent with the pronounced molecular rigidity observed experimentally. Isotopic effect analysis reveals a well-defined linear relationship between the changes in the rotational constant B and the intermolecular vibrational frequency in relation to the reduced mass of the complex, which provides a reliable basis for predicting spectroscopic parameters of unobserved isotopologues. Symmetry-adapted perturbation theory (SAPT) energy decomposition further demonstrates that the Rg\u2013Cu interaction is dominated by induction forces, with significant contributions from dispersion and electrostatics, and exhibits notable charge transfer character. This polarization and orbital overlap transcend the conventional van der Waals picture and reveal a partially covalent nature in noble gas transition metal interactions.<\/jats:p>","DOI":"10.3390\/molecules31173025","type":"journal-article","created":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T04:24:03Z","timestamp":1788150243000},"page":"3025","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Intermolecular Potential Energy Surfaces and Bound State Calculations of Rg\u2013CuF (Rg = Ar, Kr, Xe): Insights into the Nature of Noble Gas\u2013Metal Bonding"],"prefix":"10.3390","volume":"31","author":[{"given":"Xiang","family":"Li","sequence":"first","affiliation":[{"name":"College of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"validation","vocabulary":"credit"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"writing-original-draft","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"visualization","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"given":"Zhuang","family":"Liu","sequence":"additional","affiliation":[{"name":"College of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"formal-analysis","vocabulary":"credit"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"given":"Kangning","family":"Peng","sequence":"additional","affiliation":[{"name":"College of Physical Education, Nanchang Normal University, Nanchang 330032, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"validation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"}]},{"given":"Wei","family":"Luo","sequence":"additional","affiliation":[{"name":"School of Science, East China University of Technology, Nanchang 330100, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"investigation","vocabulary":"credit"},{"role":"data-curation","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]},{"given":"Rui","family":"Zheng","sequence":"additional","affiliation":[{"name":"College of Physics and Electronic Information, Nanchang Normal University, Nanchang 330032, China"}],"role":[{"vocabulary":"crossref","role":"author"},{"role":"conceptualization","vocabulary":"credit"},{"role":"methodology","vocabulary":"credit"},{"role":"software","vocabulary":"credit"},{"role":"resources","vocabulary":"credit"},{"role":"writing-review-editing","vocabulary":"credit"},{"role":"supervision","vocabulary":"credit"},{"role":"project-administration","vocabulary":"credit"},{"role":"funding-acquisition","vocabulary":"credit"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"874","DOI":"10.1038\/35022551","article-title":"A Stable Argon Compound","volume":"406","author":"Khriachtchev","year":"2000","journal-title":"Nature"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1126\/science.290.5489.117","article-title":"Xenon as a Complex Ligand: The Tetra Xenono Gold(II) Cation in AuXe42+(Sb2F11\u2212)2","volume":"290","author":"Seidel","year":"2000","journal-title":"Science"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1321","DOI":"10.1063\/1.480684","article-title":"The Microwave Spectra and Structures of Ar\u2013AgX (X = F, Cl, Br)","volume":"112","author":"Evans","year":"2000","journal-title":"J. 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