Abstract
Noble gas chemistry is fascinating because noble gases can make formal chemical bonds with metal ions, despite their closed electronic configuration. Argon–metal ion complexes are particularly interesting since their bonding is halfway between dispersion and covalent interactions. Although many metal ion–noble gas complexes have been synthesized, there are still disagreeing theoretical descriptions about their bonding, which is not yet fully understood. Accurate experimental data are important as solid reference for theoretical methodologies, but such data are currently scarce for complexes of a metal ion with noble gas atoms. We measured infrared spectra of MArn+ (n = 3–5; M = Au, Ag, Pd) complexes and used these spectra as benchmark data for different theory levels within the density functional theory formalism. Several basis sets, exchange–correlation functionals, and the inclusion of dispersion corrections were considered. The agreement between the measured spectra and the calculations strongly depends on the applied level of theory. Functionals of a higher level of complexity do not consistently provide a better agreement with the experiment; this is particularly the case for the B3LYP hybrid functional that performs worse than the PBE GGA functional. On the other hand, the inclusion of dispersion corrections and the use of a large basis sets are crucial for a good description of the interaction between M+ and argon atoms.
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Acknowledgements
This work has been supported by the KU Leuven Research Council (Project C14/18/073) and by the CALIPSOplus project, under the Grant Agreement 730872 from the EU Framework Programme for Research and Innovation HORIZON 2020. LDC is supported by King's College London through the NMS Faculty Studentship Scheme. PF acknowledges the Research Foundation—Flanders (FWO) for a postdoctoral grant. The work has been performed under the Project HPC-EUROPA3 (INFRAIA-2016-1-730897), with the support of the EC Research Innovation Action under the H2020 Programme; in particular, the authors gratefully acknowledges the support of the Physics Department at King’s College London and the computer resources and technical support provided by EPCC at The University of Edinburgh. We thank the financial support offered by the Royal Society (No. RG 120207) via the membership of the UK's HEC Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1). This work used the ARCHER UK National Supercomputing Service. We gratefully acknowledge the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO) for the support of the FELIX Laboratory and thank the FELIX staff.
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Delgado-Callico, L., Ferrari, P., Bakker, J.M. et al. Benchmarking density functional theory methods for modelling cationic metal–argon complexes. Theor Chem Acc 140, 38 (2021). https://doi.org/10.1007/s00214-021-02734-z
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DOI: https://doi.org/10.1007/s00214-021-02734-z