Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers
The structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH<sup>+</sup>) and dimers (NgH<sup>+</sup>Ng) have a linear structure, while the protonated noble gas trimers (Ng<sub>3...
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| Format: | Article |
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MDPI AG
2022-05-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/10/3198 |
| _version_ | 1827667554313699328 |
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| author | Jake A. Tan Jer-Lai Kuo |
| author_facet | Jake A. Tan Jer-Lai Kuo |
| author_sort | Jake A. Tan |
| collection | DOAJ |
| description | The structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH<sup>+</sup>) and dimers (NgH<sup>+</sup>Ng) have a linear structure, while the protonated noble gas trimers (Ng<sub>3</sub>H<sup>+</sup>) 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<sup>+</sup>Ng are charactized by a set of progression bands, which involves one quantum of the asymmetric Ng-H<sup>+</sup> stretch with multiple quanta of the symmetric Ng-H<sup>+</sup> stretch. Such a spectral signature is very robust and is predicted to be observed in both T-shaped and linear isomers of Ng<sub>3</sub>H<sup>+</sup>. Meanwhile, for selected asymmetric NgH<sup>+</sup>Ng’, a Fermi resonance interaction involving the first overtone of the proton bend with the proton stretch is predicted to occur in ArH<sup>+</sup>Kr and XeH<sup>+</sup>Kr. |
| first_indexed | 2024-03-10T03:19:58Z |
| format | Article |
| id | doaj.art-3ae9877bf1ac4de393e30f583c41c7f7 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T03:19:58Z |
| publishDate | 2022-05-01 |
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| record_format | Article |
| series | Molecules |
| spelling | doaj.art-3ae9877bf1ac4de393e30f583c41c7f72023-11-23T12:22:35ZengMDPI AGMolecules1420-30492022-05-012710319810.3390/molecules27103198Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to TrimersJake A. Tan0Jer-Lai Kuo1Institute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Rd., Sec. 4, Taipei 10617, TaiwanInstitute of Atomic and Molecular Sciences, Academia Sinica, No. 1 Roosevelt Rd., Sec. 4, Taipei 10617, TaiwanThe structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH<sup>+</sup>) and dimers (NgH<sup>+</sup>Ng) have a linear structure, while the protonated noble gas trimers (Ng<sub>3</sub>H<sup>+</sup>) 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<sup>+</sup>Ng are charactized by a set of progression bands, which involves one quantum of the asymmetric Ng-H<sup>+</sup> stretch with multiple quanta of the symmetric Ng-H<sup>+</sup> stretch. Such a spectral signature is very robust and is predicted to be observed in both T-shaped and linear isomers of Ng<sub>3</sub>H<sup>+</sup>. Meanwhile, for selected asymmetric NgH<sup>+</sup>Ng’, a Fermi resonance interaction involving the first overtone of the proton bend with the proton stretch is predicted to occur in ArH<sup>+</sup>Kr and XeH<sup>+</sup>Kr.https://www.mdpi.com/1420-3049/27/10/3198noble gas chemistrynoble gas hydride ionsnoble gas onium ionsinfrared spectroscopyproton-bound clusters |
| spellingShingle | Jake A. Tan Jer-Lai Kuo Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers Molecules noble gas chemistry noble gas hydride ions noble gas onium ions infrared spectroscopy proton-bound clusters |
| title | Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
| title_full | Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
| title_fullStr | Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
| title_full_unstemmed | Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
| title_short | Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
| title_sort | spectral signatures of protonated noble gas clusters of ne ar kr and xe from monomers to trimers |
| topic | noble gas chemistry noble gas hydride ions noble gas onium ions infrared spectroscopy proton-bound clusters |
| url | https://www.mdpi.com/1420-3049/27/10/3198 |
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