Ab initio study on the vibrational signatures of arnh+ (n=2-3)

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https://hdl.handle.net/2142/107435

Title: Ab initio study on the vibrational signatures of arnh+ (n=2-3)
Author(s): Tan, Jake A.
Contributor(s): Kuo, Jer-Lai
Issue Date: 2020-06-24
Keyword(s): Clusters/Complexes
Abstract: A series of strong bands in the 900--2200 \wn~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. 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.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: Text
Language: eng
Permalink: http://hdl.handle.net/2142/107435