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Journal article
Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)
The Journal of chemical physics, Vol.154(13), 134302
04/07/2021
PMID: 33832263
Web of Science ID: WOS:000636822200002
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 (nu (3)) and its combination bands with the intermolecular stretch coordinate (nu (1)). However, little attention has been paid to the Fermi resonance interaction between the H+ stretch (nu (3)) and H+ bend overtone (2 nu (2)) 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 MOller-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 (n nu (1) + nu (3)) and bend overtone 2 nu (2) compete to borrow intensity from the nu (3) band, the latter wins over the former, which then results in the suppression of the n nu (1) + nu (3) 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.
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Details
- Title
- Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)
- Publication Details
- The Journal of chemical physics, Vol.154(13), 134302
- Resource Type
- Journal article
- Publisher
- AIP Publishing
- Number of pages
- 9
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST105-2113-M-001-006, MOST106-2113-M-001-005, MOST106-2113-M-152-001, MOST107-2113-M-152-001, MOST107-2628-M-001-002-MY4, MOST109-2639-M-009-001-ASP, MOST109-2113-M-001-040, MOST108-2113-M-001-028-MY3 MOST: MOST108-2811-M-001-562, MOST109-2811-M-001-612 Institute of Atomic and Molecular Sciences (IAMS) of Academia SinicaNational Center for High-Performance Computing (NCHC) of Taiwan
Various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan (Grant Nos. MOST105-2113-M-001-006, MOST106-2113-M-001-005, MOST106-2113-M-152-001, MOST107-2113-M-152-001, MOST107-2628-M-001-002-MY4, MOST109-2639-M-009-001-ASP, MOST109-2113-M-001-040, and MOST108-2113-M-001-028-MY3) financially supported this work. J.A.T. acknowledges the MOST for the independent postdoctoral fellowship (Grant No. MOST108-2811-M-001-562), the research scholar fellowship (Grant No. MOST109-2811-M-001-612), and the Institute of Atomic and Molecular Sciences (IAMS) of Academia Sinica for the IAMS Junior Fellowship. Computational resources are supported, in part, by the Academia Sinica and the National Center for High-Performance Computing (NCHC) of Taiwan. We want to express our gratitude to Dr. Qian-Rui Huang for the nMR scanner and DVR solver.
- Copyright
- Rights managed by AIP Publishing.
- Identifiers
- WOS:000636822200002; 99381548018206600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English