Metrics
4 Record Views
Journal article
Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers
Molecules (Basel, Switzerland), Vol.27(10), 3198
05/17/2022
PMID: 35630674
Web of Science ID: WOS:000802601200001
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.
Files and links (2)
Related links
Details
- Title
- Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe
- Publication Details
- Molecules (Basel, Switzerland), Vol.27(10), 3198
- Resource Type
- Journal article
- Publisher
- MDPI
- Number of pages
- 19
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST 105-2113-M-001-006, MOST 106-2113-M-001-005, MOST 106-2113-M-152-001, MOST 107-2113-M-152-001, MOST 107-2628-M-001-002-MY4, MOST 109-2639-M-009-001-ASP, MOST 109-2113-M-001-040, MOST 108-2113-M-001-028-MY3 MOST: MOST 108-2811-M001-562, MOST 109-2811-M-001-612, MOST 110-2811-M-001-523
Various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan under (MOST 105-2113-M-001-006, MOST 106-2113-M-001-005, MOST 106-2113-M-152-001, MOST 107-2113-M-152-001, MOST 107-2628-M-001-002-MY4, MOST 109-2639-M-009-001-ASP, MOST 109-2113-M-001-040, and MOST 108-2113-M-001-028-MY3) financially supported this work. J.A.T. would like to thank the MOST for the independent postdoctoral fellowship (MOST 108-2811-M001-562), research scholar fellowship (MOST 109-2811-M-001-612 and MOST 110-2811-M-001-523). Computational resources are supported in part by the Academia Sinica and the National Center for High-Performance Computing (NCHC) of Taiwan.
- Copyright
- © the authors
- Identifiers
- WOS:000802601200001; 99381548017906600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English