Infrared spectroscopy of H+(CO)2 in the gas phase and in <i>para</i>-hydrogen matrices

Leicht, Daniel; Rittgers, Brandon M.; Douberly, Gary E.; Wagner, J. Philipp; McDonald, David C.; Mauney, Daniel T.; Tsuge, Masashi; Lee, Yuan‐Pern; Duncan, M. A.

doi:10.1063/5.0019731

Cited by 4 publications

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References 109 publications

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“…Recently, the use of p-H 2 has been very popular and successful in studying the infrared spectroscopy of several proton-bound species. 20,80,81 Anharmonic Spectrum for N 2 H + Ng (Ng = He, Ne, Ar, Kr, Xe, and Rn). We now examine the anharmonic spectra for N 2 H + and N 2 H + Ng, (Ng = He, Ne, Ar, Kr, Xe, and Rn).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

2023

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The diazenylium ion (N2H+) is a ubiquitous ion in dense molecular clouds. This ion is often used as a dense gas tracer in outer space. Most of the previous works on diazenylium ion have focused on the shared-proton stretch band, νH+ . In this work, we have performed reduced-dimensional calculations to investigate the vibrational structure of N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}. We demonstrate a few interesting things about this system. First, the vibrational coupling in N2H+ can be tuned to switch on interesting anharmonic effects such as Fermi resonance or combination bands by tagging it with different noble gases. Second, a comparison of the vibrational spectrum from N2H+He to N2H+Rn shows that the νH+ can be swept from an “Eigen-like” to a “Zundel-like” limiting case. Anharmonic calculations were performed using a multilevel approach, which utilized the MP2 and CCSD(T) levels of theories. Binding energies for the elimination of Ng in N2H+Ng are also reported.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…On the other hand, one could possibly perform matrix isolation spectroscopic methods to study these species. Recently, the use of p -H 2 has been very popular and successful in studying the infrared spectroscopy of several proton-bound species. ,, …”

Section: Results and Discussionmentioning

confidence: 99%

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

2023

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Infrared spectroscopy and anharmonic theory of H3+Ar2,3 complexes: The role of symmetry in solvation

McDonald

Rittgers

Theis

et al. 2020

The Journal of Chemical Physics

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The vibrational spectra of H3+Ar2,3 and D3+Ar2,3 are investigated in the 2000 cm−1 to 4500 cm−1 region through a combination of mass-selected infrared laser photodissociation spectroscopy and computational work including the effects of anharmonicity. In the reduced symmetry of the di-argon complex, vibrational activity is detected in the regions of both the symmetric and antisymmetric hydrogen stretching modes of H3+. The tri-argon complex restores the D3h symmetry of the H3+ ion, with a concomitant reduction in the vibrational activity that is limited to the region of the antisymmetric stretch. Throughout these spectra, additional bands are detected beyond those predicted with harmonic vibrational theory. Anharmonic theory is able to reproduce some of the additional bands, with varying degrees of success.

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Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)

Tan

Kuo

2021

The Journal of Chemical Physics

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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 (ν3) and its combination bands with the intermolecular stretch coordinate (ν1). However, little attention has been paid to the Fermi resonance interaction between the H+ stretch (ν3) and H+ bend overtone (2ν2) 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 Møller–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 (nν1 + ν3) and bend overtone 2ν2 compete to borrow intensity from the ν3 band, the latter wins over the former, which then results in the suppression of the nν1 + ν3 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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Infrared spectroscopy of H+(CO)2 in the gas phase and in para-hydrogen matrices

Cited by 4 publications

References 109 publications

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

Infrared spectroscopy and anharmonic theory of H3+Ar2,3 complexes: The role of symmetry in solvation

Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)

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Infrared spectroscopy of H+(CO)2 in the gas phase and in para-hydrogen matrices

Cited by 4 publications

References 109 publications

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

Infrared spectroscopy and anharmonic theory of H3+Ar2,3 complexes: The role of symmetry in solvation

Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe)

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Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}

Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N₂H⁺Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn}