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Title:Ab Initio Study On The Vibrational Signatures Of arnh+ (n=2-3)
Author(s):Tan, Jake A.
Contributor(s):Kuo, Jer-Lai
Abstract:A progression of strong bands in the 900--2200 \wn~ region are observed in the infrared laser photodissociation spectrum of \chem{Ar_3H^+}.\footnote{D.C. McDonald II, D.T. Mauney, D. Leicht, J.H. Marks, J.A. Tan, J.-L. Kuo, and M.A. Duncan, J. Chem. Phys. 145, 231101 (2016).} In this talk, computational studies were conducted to examine the structures, binding energies, and infrared spectra for \chem{Ar_nH^+} (n=2--3). We found that the minimum structure for \chem{Ar_2H^+} is linear and centrosymmetric, while \chem{Ar_3H^+} can be either T-shaped or linear.\footnote{J.A. Tan and J.-L. Kuo, J. Phys. Chem. A 124, 7726–7734 (2020).} A series of potential energy surfaces at the CCSD(T)/aug-cc-pVTZ level of theory and basis set was constructed and used for the calculation of anharmonic spectrum using discrete variable representation (DVR).\footnote{J.C. Light, I.P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).} Anharmonic theory can reproduce the observed strong bands, which were associated with the core \chem{Ar_2H^+} ion. These bands are assigned as combination bands of the asymmetric Ar-\chem{H^+} stretch with multiple quanta of the symmetric Ar-\chem{H^+} stretch.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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