The H<sup>+ </sup>+ H<sub>2</sub>reaction

González‐Lezana, Tomás; Honvault, Pascal

doi:10.1080/0144235x.2014.943470

Cited by 26 publications

(23 citation statements)

References 219 publications

(311 reference statements)

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“…The situation thus differs, for instance, with reported results for the H + 3 reaction. 75 For this process and the corresponding isotopic variants, CS and Coriolis decoupling schemes have been found to introduce noticeable deficiencies. 37,76,77 In particular within the SQM framework, the CS approximation was responsible for the differences observed for opacity functions P J (E) with respect to both exact QM results 78 and predictions obtained by means of a quasiclassical trajectory version of the SQM approach (SQCT).…”

Section: A Probabilities and Opacity Functionsmentioning

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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Section: A Probabilities and Opacity Functionsmentioning

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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“…One of such methods is the statistical quantum mechanical (SQM) developed by Manolopoulos and coworkers [86,87]. A detailed description of the numerical details of this technique can be found in previous references [88][89][90][91][92][93][94], where the SQM approach has been employed to study atom-diatom reactions. Under the assumption of a complex-forming mechanism governing the overall dynamics of the process, the state-to-state reaction probability can be approximated as…”

Section: Statistical Quantum Mechanical Methodsmentioning

confidence: 99%

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

et al. 2021

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The study of the dynamics of atom–diatom reactions involving two rare gas (Rg) atoms and protons is of crucial importance given the astrophysical relevance of these processes. In a series of previous studies, we have been investigating a number of such Rg(1)+ Rg(2)H+→ Rg(2)+ Rg(1)H+ reactions by means of different numerical approaches. These investigations comprised the construction of accurate potential energy surfaces by means of ab initio calculations. In this work, we review the state-of-art of the study of these protonated Rg systems making special emphasis on the most relevant features regarding the dynamical mechanisms which govern these reactive collisions. The aim of this work therefore is to provide an as complete as possible description of the existing information regarding these processes.

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“…A statistical quantum method [65][66][67] developed for insertion reactions was employed in the present study. This approach has been applied before to ionic atom-diatom reactions for which complex-forming dynamics plays some role such as H + 3 [68][69][70][71][72][73][74] . In particular, the method gave us useful insight regarding the reaction mechanisms behind the He+NeH +49…”

Section: Statistical Quantum Methodsmentioning

confidence: 99%

Scattering study of the Ne + NeH+(v = 0, j = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

Koner

Barrios

González‐Lezana

et al. 2016

The Journal of Chemical Physics

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Initial state selected dynamics of the Ne + NeH(+)(v0 = 0, j0 = 0) → NeH(+) + Ne reaction is investigated by quantum and statistical quantum mechanical (SQM) methods on the ground electronic state. The three-body ab initio energies on a set of suitably chosen grid points have been computed at CCSD(T)/aug-cc-PVQZ level and analytically fitted. The fitting of the diatomic potentials, computed at the same level of theory, is performed by spline interpolation. A collinear [NeHNe](+) structure lying 0.72 eV below the Ne + NeH(+) asymptote is found to be the most stable geometry for this system. Energies of low lying vibrational states have been computed for this stable complex. Reaction probabilities obtained from quantum calculations exhibit dense oscillatory structures, particularly in the low energy region and these get partially washed out in the integral cross section results. SQM predictions are devoid of oscillatory structures and remain close to 0.5 after the rise at the threshold thus giving a crude average description of the quantum probabilities. Statistical cross sections and rate constants are nevertheless in sufficiently good agreement with the quantum results to suggest an important role of a complex-forming dynamics for the title reaction.

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The H⁺+ H₂reaction

Cited by 26 publications

References 219 publications

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

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

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

Scattering study of the Ne + NeH+(v = 0, j = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

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The H+ + H2reaction

Cited by 26 publications

References 219 publications

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

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

Atom–Diatom Reactive Scattering Collisions in Protonated Rare Gas Systems

Scattering study of the Ne + NeH+(v = 0, j = 0) → NeH+ + Ne reaction on an ab initio based analytical potential energy surface

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The H⁺+ H₂reaction