Electron bombardment matrix isolation of Rg/Rg′/methanol mixtures (Rg= Ar, Kr, Xe): Fourier-transform infrared characterization of the proton-bound dimers Kr2H+, Xe2H+, (ArHKr)+ and (ArHXe)+ in Ar matrices and (KrHXe)+ and Xe2H+ in Kr matrices

Fridgen, Travis D.; Parnis, J. Mark

doi:10.1063/1.476728

Cited by 63 publications

(37 citation statements)

References 21 publications

(19 reference statements)

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“…fundamental species in rare gas chemistry, and have been investigated extensively both theoretically as well as experimentally. [45][46][47][48][49] In fact, hydrohelium cation (HeH + ) is an important ion in astrochemistry, which was first observed in mass spectrometry 50 …”

Section: A Structural Parameters Of Hrgbf + Speciesmentioning

confidence: 99%

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)

Sirohiwal

Manna²,

Ghosh³

et al. 2013

J. Phys. Chem. A

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The existence of rare-gas-containing hydride ions of boron (HRgBF(+)) has been predicted by using ab initio quantum chemical methods. The HRgBF(+) ions are obtained by inserting a rare gas (Rg) atom in between the H and B atoms of a HBF(+) ion, and the geometries are optimized for minima as well as transition states using second-order Møller-Plesset perturbation theory (MP2), density functional theory (DFT), and coupled-cluster theory (CCSD(T)) based techniques. The predicted HRgBF(+) ions are found to be metastable, and they exhibit a linear structure at the minima and a nonlinear planar structure at the transition state, corresponding to C∞v and Cs symmetries, respectively. All of the predicted HRgBF(+) ions show negative binding energies with respect to the two-body dissociation channel, leading to global minima (HBF(+) + Rg) on the singlet potential energy surface. In contrast, the dissociation energies corresponding to another two-body dissociation channel leading to HRg(+) + BF and two three-body dissociation channels corresponding to the dissociation into H + Rg + BF(+) and H(+) + Rg + BF show very high positive energies. Apart from positive dissociation energies, the predicted ions show finite barrier heights corresponding to the transition states involving a H-Rg-B bending mode, leading to the global minima products (HBF(+) + Rg). The finite barrier heights in turn would prevent the metastable HRgBF(+) species from transforming to global minima products. Structure, harmonic vibrational frequencies, stability, and Mulliken and natural bonding orbital (NBO) charge distribution values for all of the species are reported using the MP2 and DFT methods. Furthermore, the intrinsic reaction coordinate analysis confirms that the metastable minimum-energy structure and the global minimum products are connected through the corresponding transition state for each of the species on the respective singlet potential energy surface. Atoms-in-molecules (AIM) analysis indicates that the HRgBF(+) ions are best described as HRg(+)BF and are analogous to the isoelectronic HRgCO(+) and HRgN2(+) ions. The energetic along with charge redistribution and spectroscopic data strongly support the possible existence of HRgBF(+) ions. Hence, it might be possible to generate HRgBF(+) ions in the DC discharge plasma of a BF3/H2/Rg mixture at low temperature, and the predicted ions may be characterized using the magnetic field modulated infrared laser spectroscopic technique, which has been used earlier to characterize HBF(+) ions.

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Section: A Structural Parameters Of Hrgbf + Speciesmentioning

confidence: 99%

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)

Sirohiwal

Manna²,

Ghosh³

et al. 2013

J. Phys. Chem. A

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“…4,[6][7][8][15][16][17][18][19][20][21][22][23][24][25][26] Complexes containing two rare gas atoms and a proton are also well studied. 12,[27][28][29][30][31][32][33][34][35][36] Both RgH + 2 a) t.gonzalez.lezana@csic.es b) adi07@iitg.ernet.in and [RgHRg/Rg ] + cases are found to display a global potential energy minimum at the collinear configuration. Initial theoretical studies for systems with only one proton, H + , concentrated on the determination of the stable electronic structure 27,29,30,35 and ro-vibrational energy states.…”

Section: Introductionmentioning

confidence: 99%

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Koner

Barrios

González‐Lezana

et al. 2014

The Journal of Chemical Physics

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A real wave packet based time-dependent method and a statistical quantum method have been used to study the He + NeH(+) (v, j) reaction with the reactant in various ro-vibrational states, on a recently calculated ab initio ground state potential energy surface. Both the wave packet and statistical quantum calculations were carried out within the centrifugal sudden approximation as well as using the exact Hamiltonian. Quantum reaction probabilities exhibit dense oscillatory pattern for smaller total angular momentum values, which is a signature of resonances in a complex forming mechanism for the title reaction. Significant differences, found between exact and approximate quantum reaction cross sections, highlight the importance of inclusion of Coriolis coupling in the calculations. Statistical results are in fairly good agreement with the exact quantum results, for ground ro-vibrational states of the reactant. Vibrational excitation greatly enhances the reaction cross sections, whereas rotational excitation has relatively small effect on the reaction. The nature of the reaction cross section curves is dependent on the initial vibrational state of the reactant and is typical of a late barrier type potential energy profile.

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“…84 In this paper, we report the structures, energetics, and bonding properties of the title species HNgNH 3 + (Ng = He, Ne, Ar, Kr, and Xe). The high stability of these compounds is theoretically demonstrated by comparison with the experimentally prepared cations NgHNg +23, 24 and HNg +26-29 and the theoretically predicted HNgN 2 + ions. 84…”

Section: Introductionmentioning

confidence: 90%

“…This trend is consistent with the calculated second-order perturbation energies (E 2 ) that are used in NBO analysis to estimate the interaction of donor-acceptor. The 24 and could also decompose into the Ng and NgH + products, are 64.3 kJ mol −1 for ArHAr + , 62.6 kJ mol −1 for KrHKr + , and 66.1 kJ mol −1 for XeHXe + . 102 Thus, HNgNH 3 + may be prepared in a low-temperature isolation experiment similar to that of NgHNg + ions.…”

Section: B Stabilitymentioning

confidence: 99%

“…In fact, a series of charged Ng compounds, such as ArCH n + (n = 0, 2, and 3), 19,20 He 3 + , 21 He n H + (n ≥ 2), 22 NgHNg + (Ng = Ar, Kr, and Xe), 23,24 XeNe 2+ , 25 NgH + (Ng = He, Ne, Ar, Kr, and Xe), [26][27][28][29] PtHe 2+ , 30 Ar 3 + , 31 and He 2 2+ , 32 have previously been detected. Moreover, a considerable number of theoretical investigations have predicted the existence of other charged Ng compounds, such as AuNg + , 33 He n + and He n − (n > 1), 34 HC(Ng) n + (Ng = He, Ne, Ar, Kr, and Xe; n = 1 and 2), 35 and HNgHNgH + (Ng = Ar, Kr, and Xe).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Theoretical investigation of HNgNH3+ ions (Ng = He, Ne, Ar, Kr, and Xe)

Gao

Sheng

2015

The Journal of Chemical Physics

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The equilibrium geometries, harmonic frequencies, and dissociation energies of HNgNH3(+) ions (Ng = He, Ne, Ar, Kr, and Xe) were investigated using the following method: Becke-3-parameter-Lee-Yang-Parr (B3LYP), Boese-Matrin for Kinetics (BMK), second-order Møller-Plesset perturbation theory (MP2), and coupled-cluster with single and double excitations as well as perturbative inclusion of triples (CCSD(T)). The results indicate that HHeNH3(+), HArNH3(+), HKrNH3(+), and HXeNH3(+) ions are metastable species that are protected from decomposition by high energy barriers, whereas the HNeNH3(+) ion is unstable because of its relatively small energy barrier for decomposition. The bonding nature of noble-gas atoms in HNgNH3(+) was also analyzed using the atoms in molecules approach, natural energy decomposition analysis, and natural bond orbital analysis.

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Electron bombardment matrix isolation of Rg/Rg′/methanol mixtures (Rg= Ar, Kr, Xe): Fourier-transform infrared characterization of the proton-bound dimers Kr2H+, Xe2H+, (ArHKr)+ and (ArHXe)+ in Ar matrices and (KrHXe)+ and Xe2H+ in Kr matrices

Abstract: Bound-free vacuum uv emissions of ( XeCs ) + and ( KrCs ) + ionic excimers by relativistic electron beam excitation Appl.

Cited by 63 publications

References 21 publications

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Theoretical investigation of HNgNH3+ ions (Ng = He, Ne, Ar, Kr, and Xe)

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Electron bombardment matrix isolation of Rg/Rg′/methanol mixtures (Rg= Ar, Kr, Xe): Fourier-transform infrared characterization of the proton-bound dimers Kr2H+, Xe2H+, (ArHKr)+ and (ArHXe)+ in Ar matrices and (KrHXe)+ and Xe2H+ in Kr matrices

Abstract: Bound-free vacuum uv emissions of ( XeCs ) + and ( KrCs ) + ionic excimers by relativistic electron beam excitation Appl.

Cited by 63 publications

References 21 publications

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF+(Rg = He, Ar, Kr, and Xe)

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF+(Rg = He, Ar, Kr, and Xe)

Wave packet and statistical quantum calculations for the He + NeH+ → HeH+ + Ne reaction on the ground electronic state

Theoretical investigation of HNgNH3+ ions (Ng = He, Ne, Ar, Kr, and Xe)

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Product

Resources

About

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)

Theoretical Prediction of Rare Gas Containing Hydride Cations: HRgBF⁺(Rg = He, Ar, Kr, and Xe)