Metrics
4 Record Views
Journal article
Structural and vibrational characterization of HCO+ and Rg-HCO+, Rg = {He, Ne, Ar, Kr, and Xe}
The Journal of chemical physics, Vol.155(17), 174306
11/07/2021
PMID: 34742194
Web of Science ID: WOS:000715769800005
Abstract
The structures of the formyl ion (HCO+) and its rare gas tagged counterparts (Rg-HCO+, Rg = He, Ne, Ar, Kr, and Xe) were studied at the coupled-cluster singles, doubles, and perturbative triples [CCSD(T)]/aug-cc-pVTZ level of theory and basis set. A linear structure for these tagged complexes was predicted. The Rg binding energies for Rg-HCO+ are also examined at the CCSD(T) level. It was found that the binding interaction increases from He-HCO+ to Xe-HCO+. A multilevel potential energy surface built at the CCSD(T) and second-order Moller-Plesset perturbation levels of theory were used to study these species' vibrational spectra. By changing the Rg in the first-solvation shell for HCO+, the Fermi resonance interaction between the first H+ bend overtone and the asymmetric and symmetric H-C-O stretches can be modulated. This Fermi resonance modulation is demonstrated by examining a series of rare gas solvated HCO+.
Related links
Details
- Title
- Structural and vibrational characterization of HCO+ and Rg-HCO+, Rg = {He, Ne, Ar, Kr, and Xe}
- Publication Details
- The Journal of chemical physics, Vol.155(17), 174306
- Resource Type
- Journal article
- Publisher
- AIP Publishing; MELVILLE
- Number of pages
- 8
- Grant note
- Academia SinicaMinistry of Science and Technology (MOST) of Taiwan: MOST 1052113-M-001-006, MOST 106-2113-M-001-005, MOST106-2113-M152-001, MOST107-2113-M-152-001, MOST 107-2628-M-001-002MY4, MOST 109-2639-M-009-001-ASP, MOST 109-2113-M-001040, MOST 108-2113-M-001-028-MY3 MOST: MOST108-2811-M-001-562, MOST109-2811-M-001612, MOST110-2811-M-001-523 Institute of Atomic and Molecular Sciences (IAMS) of Academia Sinica
Various grants from Academia Sinica and the Ministry of Science and Technology (MOST) of Taiwan (Grant Nos. MOST 1052113-M-001-006, MOST 106-2113-M-001-005, MOST106-2113-M152-001, MOST107-2113-M-152-001, MOST 107-2628-M-001-002MY4, MOST 109-2639-M-009-001-ASP, MOST 109-2113-M-001040, and MOST 108-2113-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) and research scholar fellowship (Grant Nos. MOST109-2811-M-001612 and MOST110-2811-M-001-523) and the Institute of Atomic and Molecular Sciences (IAMS) of Academia Sinica for the IAMS Junior Fellowship. Computational resources are supported, in part, by 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:000715769800005; 99381548018106600
- Academic Unit
- Chemistry; Hal Marcus College of Science and Engineering
- Language
- English