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Article Dans Une Revue Molecular Physics Année : 2021

Theoretical investigations of the interaction between diatomic molecules and coinage metal atoms

Résumé

In this contribution, we investigate the nature of the electronic interaction between gas phase CO and NO with coinage metal atoms {Cu, Ag, Au} in different charge states. The electronic structure is first characterised by means of state-of-the-art coupled-cluster calculations for a wide range of configurations. An analytical Reactive Bond Order (REBO) force field is used to fit the data, revealing a strong corrugation of the potential energy landscape in some cases. The fundamental vibrational bands are variationally computed for the different system. It is found that the metal determines the binding interaction and the spectroscopic signature of the complexes, as well as their structure and geometry.
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Dates et versions

hal-04460960 , version 1 (15-02-2024)

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Y. Qawasmeh, K. Töpfer, T. Serwatka, Jean Christophe Tremblay, B. Paulus. Theoretical investigations of the interaction between diatomic molecules and coinage metal atoms. Molecular Physics, 2021, 119 (9), pp.e1892224. ⟨10.1080/00268976.2021.1892224⟩. ⟨hal-04460960⟩
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