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Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe).
- Source :
-
Journal of Chemical Physics . 4/7/2021, Vol. 154 Issue 13, p1-9. 9p. - Publication Year :
- 2021
-
Abstract
- Matrix isolation experiments have been successfully employed to extensively study the infrared spectrum of several proton-bound rare gas complexes. Most of these studies have focused on the spectral signature for the H+ stretch (ν3) and its combination bands with the intermolecular stretch coordinate (ν1). However, little attention has been paid to the Fermi resonance interaction between the H+ stretch (ν3) and H+ bend overtone (2ν2) in the asymmetric proton-bound rare gas dimers, RgH+Rg′. In this work, we have investigated this interaction on KrH+Rg and XeH+Rg with Rg = (Ne, Ar, Kr, and Xe). A multilevel potential energy surface (PES) was used to simulate the vibrational structure of these complexes. This PES is a dual-level comprising of second-order Møller–Plesset perturbation theory and coupled-cluster singles doubles with perturbative triples [CCSD(T)] levels of ab initio theories. We found that when both the combination bands (nν1 + ν3) and bend overtone 2ν2 compete to borrow intensity from the ν3 band, the latter wins over the former, which then results in the suppression of the nν1 + ν3 bands. The current simulations offer new assignments for the ArH+Xe and KrH+Xe spectra. Complete basis set (CBS) binding energies for these complexes were also calculated at the CCSD(T)/CBS level. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 154
- Issue :
- 13
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 149709202
- Full Text :
- https://doi.org/10.1063/5.0044703