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

Qawasmeh, Yasmeen and Töpfer, Kai and Serwatka, Tobias and Tremblay, Jean Christophe and Paulus, Beate – 2021

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.

Title
Theoretical investigations of the interaction between diatomic molecules and coinage metal atoms
Author
Qawasmeh, Yasmeen and Töpfer, Kai and Serwatka, Tobias and Tremblay, Jean Christophe and Paulus, Beate
Date
2021
Identifier
DOI: 10.1080/00268976.2021.1892224
Source(s)
Citation
Mol. Phys. 2021, e1892224.