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

ABSTRACT: 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 (Ng₃H⁺) 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 Ng₃H⁺. 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.

SUBMITTER: Tan JA

PROVIDER: S-EPMC9143425 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature

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

Tan Jake A JA Kuo Jer-Lai JL

Molecules (Basel, Switzerland) 20220517 10

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 (Ng3H+) 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 ...[more]

PMID: 35630674

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