"Ab Initio Study On The Vibrational Signatures Of <span Class=""roman"">ar</span>_{<span Class=""roman"">n</span>}<span Class=""roman"">h</span>^{<span Class=""roman"">+</span>} (n=2-3)"

Tan, Jake A.

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https://hdl.handle.net/2142/111018 Copy

Description

Title

"Ab Initio Study On The Vibrational Signatures Of ar_nh⁺ (n=2-3)"

Author(s)

Tan, Jake A.

Contributor(s)

Kuo, Jer-Lai

Issue Date

2021-06-25

Keyword(s)

Clusters/Complexes

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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111018

DOI

10.15278/isms.2021.FI07

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