Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers

• Published in: Molecules (Basel, Switzerland) Switzerland), 2022-05, Vol.27 (10), p.3198
• Main Authors: Tan, Jake A, Kuo, Jer-Lai
• Format: Article
• Language: English
• Subjects: Anharmonicity; Asymmetry; Chemistry; Digital video recorders; Energy; First principles; Gases; infrared spectroscopy; Isomers; Krypton; noble gas chemistry; noble gas hydride ions; noble gas onium ions; proton-bound clusters; Resonant interactions; Review; Spectral signatures; T shape
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules27103198

The structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH ) and dimers (NgH Ng) have a linear structure, while the protonated noble gas trimers (Ng H ) can have a T-shaped or linear structure. Successive binding energies for these complexes are calculated at the CCSD(T)/CBS level of theory. Anharmonic simulations for the dimers and trimers unveil interesting spectral features. The symmetric NgH Ng are charactized by a set of progression bands, which involves one quantum of the asymmetric Ng-H stretch with multiple quanta of the symmetric Ng-H stretch. Such a spectral signature is very robust and is predicted to be observed in both T-shaped and linear isomers of Ng H . Meanwhile, for selected asymmetric NgH Ng', a Fermi resonance interaction involving the first overtone of the proton bend with the proton stretch is predicted to occur in ArH Kr and XeH Kr.