Rotational excitation of<sup>36</sup>ArH<sup>+</sup>by He at low temperature

Bop, Cheikh T; Hammami, K.; Niane, Aliou; Faye, Ndeye Arame Boye; Jaı̈dane, N.

doi:10.1093/mnras/stw2809

Cited by 22 publications

(26 citation statements)

References 68 publications

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“…Two minimums were found for the system in this configuration. The global minimum, namely −679.1 cm −1 , is located at R = 2.78 Å Panel A: rotational de-excitation rate coefficients for the | ∆ j |= 1 transition in the collision of 36 ArH + with He from the initial rotational state j, including two vibrational states in the calculations (squares) and considering the 36 ArH + as a rigid rotor (triangles) at 10 K. The rates reported by Bop et al (2017) are also included (circles). Panels B and C: rotational de-excitation rate coefficients from the initial state j = 4 (panel B) and j = 5 (panel C) at T = 10 K (solid lines) and T = 100 K (dashed lines), including two vibrational states in the calculations (squares) and considering the 36 ArH + as a rigid rotor (triangles).…”

Section: Resultsmentioning

confidence: 99%

“…Panels B and C: rotational de-excitation rate coefficients from the initial state j = 4 (panel B) and j = 5 (panel C) at T = 10 K (solid lines) and T = 100 K (dashed lines), including two vibrational states in the calculations (squares) and considering the 36 ArH + as a rigid rotor (triangles). The rates reported by Bop et al (2017) are also included (circles). Bop et al (2017) were performed using bond functions.…”

Section: Resultsmentioning

confidence: 99%

“…The energies at the complete basis set limit (CBS) were determined by E CBS = E X X 3 −E Y Y 3 X 3 −Y 3 , where X = 5 and Y = 4 and E X and E Y are the energies computed at the respective cardinality of the basis set (Halkier et al 1999). This level of theory is comparable to the CCSD(T)-F12/aug-cc-pVTZ method employed by Bop et al (2017), but without the inaccuracy of the F12 method in the long range. The Jacobi coordinates (r, R, θ) were used, where the linear ArH + -He corresponds to θ = 0 • .…”

Section: Ab Initio Energiesmentioning

confidence: 99%

“…The ArH + molecules can be produced in the ISM from the reactions below (Barlow et al 2013;Bop et al 2017):…”

Section: Introductionmentioning

confidence: 99%

“…(1) and (2) the produced diatom can be formed in an excited vibrational state (Denis-Alpizar et al 2017). The vibrational excitation of ArH + by electron-impact was investigated (Abdoulanziz et al 2018); however, the only theoretical study that reports the rate coefficients for the collision of ArH + with He (Bop et al 2017) was done using a two-dimensional potential energy surface (PES) at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations (CCSD(T)-F12) level of theory where the diatomic molecule was considered as a rigid rotor. To our knowledge, a full three-dimensional PES for the ArH + +He complex does not exist; therefore, the vibrational relaxation for this collision has not been considered so far.…”

Section: Introductionmentioning

confidence: 99%

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Relaxation of ArH⁺by collision with He: Isotopic effects

García-Vázquez

Márquez-Mijares

Rubayo‐Soneira

et al. 2019

A&A

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Context. The study of noble gas compounds has gained renewed interest thanks to the recent detection of ArH+ in the interstellar medium (ISM). The analysis of physical-chemical conditions in the regions of the ISM where ArH+ is observed requires accurate collisional data of ArH+ with He, H2, electrons, and H. Aims. The main goals of this work are to compute the first three-dimensional potential energy surface (PES) to study the interaction of ArH+ with He, analyze the influence of the isotopic effects in the rate coefficients, and evaluate the rovibrational relaxation rates. Methods. Two ab initio grids of energy were computed at the coupled cluster with single, double, and perturbative triple excitations (CCSD(T)) level of theory using the augmented correlation consistent polarized quadruple, and quintuple zeta basis sets (aug-cc-pVQZ, and aug-cc-pV5Z) and a grid at the complete basis set limit was determined. The analytical representation of the PES was performed using the reproducing kernel Hilbert space (RKHS). The dynamics of the system was studied using the close coupling method. Results. The differences in the rate coefficients for the isotopes 36ArH+, 38ArH+, and 40ArH+ in collision with He are negligible. However, the rotational rates for the collision of ArD+ with He cannot be estimated from those for ArH++He. Comparison with previous rates for the 36ArH++He collision showed discrepancies for ∣ Δj ∣ > 2, and in the case of high initial rotational states of 36ArH+ differences were found even for ∣ Δj ∣ = 1. The rates for transitions between different vibrational states were also examined. Finally, new sets of rotational rates for 36ArH++He and 36ArD++He are reported.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Ab Initio Energiesmentioning

confidence: 99%

“…The ArH + molecules can be produced in the ISM from the reactions below (Barlow et al 2013;Bop et al 2017):…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Relaxation of ArH⁺by collision with He: Isotopic effects

García-Vázquez

Márquez-Mijares

Rubayo‐Soneira

et al. 2019

A&A

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Ar+ ArH⁺ Reactive Collisions of Astrophysical Interest: The Case of ³⁶Ar

Montes de Oca‐Estévez,

Darna,

García‐Ruiz

et al. 2023

ChemPhysChem

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The reactive collision between 36Ar and the 36ArH+ species has been investigated by means of quantum mechanical (QM), quasiclassical trajectories (QCT) and statistical quantum mechanical (SQM) approaches. Reaction probabilities, cross sections as a function of the energy and rate constants in terms of the temperature have been obtained. Cumulative distributions as a function of the collision time and the inspection of selected QCT corresponding to specific dynamical mechanisms have been analysed. Predictions by means of the SQM method are in good agreement with the QM results, thus supporting the complex‐forming nature of the process.

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