Theoretical investigation of the Ar+(J) + H2 → ArH+ + H reaction: semiclassical coupled wavepacket treatment

Sizun, M.; Aguillon, F.; Sidis, V.; Zenevich, V.A.; Billing, Gert Due; Markovíc, Nikola

doi:10.1016/0301-0104(96)00101-2

Cited by 26 publications

(7 citation statements)

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“…To our best knowledge, this relatively straightforward approach (with integer values of l within the mixed quantum/classical framework), has not been tried in the past, neither by Billing ,,− nor by his followers. − , Application of eqs and to the N 2 ( j =0) + Na system is reported in section below.…”

Section: Theoretical Approachmentioning

confidence: 99%

Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering

2018

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It is shown that the mixed quantum/classical theory (MQCT) for the description of molecular scattering is considerably improved by using integer values of orbital angular momentum l, just like in quantum theory, instead of treating it as a continuous classical variable related to the impact parameter. This conclusion is justified by the excellent accuracy of the modified theory for prediction of the differential cross sections, at various values of collision energy and in both forward and backward scattering regimes. This approach requires fewer trajectories, compared to the random Monte Carlo sampling, and the only convergence parameter is l (maximum orbital angular momentum) similar to J in the full quantum theory (maximum total angular momentum). Calculations of differential and integral cross sections for elastic and inelastic channels are presented, and the role of the scattering phase is discussed. The low-energy range is analyzed in detail to obtain insight into how the mixed quantum/classical treatment works in the scattering regime dominated by resonances. The differential cross section for rotationally inelastic scattering, computed by MQCT approach, is presented for the first time.

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Section: Theoretical Approachmentioning

confidence: 99%

Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering

2018

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“…The forward-scattered product ions were observed close to the energy expected for the 'resonant' vibrational level of the H + 2 products. A number of theoretical investigations have been carried out on the charge transfer and proton transfer reaction pathways 39,41,[44][45][46]54 . Baer et al 54 published calculated reaction rates along with angle-differential cross sections based on a 'reactive infinite order sudden approximation (RIOSA)' approach.…”

Section: Introductionmentioning

confidence: 99%

Imaging state-to-state reactive scattering in the Ar+ + H2 charge transfer reaction

Michaelsen

Bastian

Carrascosa

et al. 2017

The Journal of Chemical Physics

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The charge transfer reaction of Ar with H and D has been investigated in an experiment combining crossed beams with three-dimensional velocity map imaging. Angle-differential cross sections for two collision energies have been obtained for both neutral species. We find that the product ions are highly internally excited. In the reaction with H, the spin-orbit excited Ar state's coupling to the "resonant" vibrationally excited product H (υ = 2) dominates for both investigated energies, in line with previous investigations. The observed angular distributions, however, show significantly less back-scattering than was found previously. Furthermore, we discovered that the product ions are highly rotationally excited. In the case of Ar reacting with D, the energetically closest lying vibrational levels are not strictly preferred and higher-lying vibrational levels are also populated. For both species, the backward-scattered products show higher internal excitation.

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“…The literature on this topic is surprisingly sparse. Some authors neglect rotational motion of the molecule, [35][36][37] which is physically incorrect because the rotational energy transfer is usually a major pathway of the process. There are very few papers where rotational excitation of the molecule by the quencher was actually treated, 33,34 but even there the molecule was assumed to have zero angular momentum prior to collision.…”

Section: Introductionmentioning

confidence: 99%

Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer

Семенов

Babikov

2013

The Journal of Chemical Physics

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The theory of two seemingly different quantum/classical approaches to collisional energy transfer and ro-vibrational energy flow is reviewed: a heuristic fluid-rotor method, introduced earlier to treat recombination reactions [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)], and a more rigorous method based on the Ehrenfest theorem. It is shown analytically that for the case of a diatomic molecule + quencher these two methods are entirely equivalent. Notably, they both make use of the average moment of inertia computed as inverse of average of inverse of the distributed moment of inertia. Despite this equivalence, each of the two formulations has its own advantages, and is interesting on its own. Numerical results presented here illustrate energy and momentum conservation in the mixed quantum/classical approach and open opportunities for computationally affordable treatment of collisional energy transfer. © 2013 AIP Publishing LLC.

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Theoretical investigation of the Ar+(J) + H2 → ArH+ + H reaction: semiclassical coupled wavepacket treatment

Cited by 26 publications

References 50 publications

Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering

Calculations of Differential Cross Sections Using Mixed Quantum/Classical Theory of Inelastic Scattering

Imaging state-to-state reactive scattering in the Ar+ + H2 charge transfer reaction

Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer

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