A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu

Cunha, Wiliam Ferreira da; Leal, Luciano Almeida; Cunha, Thiago; Silva, Geraldo Magela e; Martins, João B. L.; Gargano, Ricardo

doi:10.1007/s00894-014-2315-4

Cited by 3 publications

(2 citation statements)

References 30 publications

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“…26 , which brought results laying way below the average, although the use of quasi-classical trajectories (QCT) might have seemed advisable given that the characteristics of the Li 2 H PES did not suggest a considerable tunneling contribution. Despite the endorsement by preliminary QCT calculations performed in ref.…”

Section: Resultsmentioning

confidence: 99%

“…This study concluded that the formation of LiH molecules which are ro-vibrationally excited by an amount of energy comparable to −Δ H in the particular H+Li 2 bimolecular exchange reaction is somewhat favored, a feature observed in similar reactions involving other alkali diatoms like K 2 , Rb 2 and Cs 2 3 . Besides, our research group also investigated the isotopic effects for the H+Li 2 reaction when hydrogen is substituted by muonium, deuterium or tritium, and we found that both quasi-classical 26 and quantum 27 results came to terms with the fact that the higher the isotope mass, the greater the cross section.…”

Section: Introductionmentioning

confidence: 99%

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On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Vila

Ribeiro

Macedo

et al. 2018

Sci Rep

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A thorough time-independent quantum scattering study is performed on a benchmark potential energy surface for the H+Li2 reaction at the fundamental electronic state. Integral and differential cross sections are calculated along with thermal rate coefficients until convergence is reached. Our findings show that vibrational and rotational excitations of the reactant hinder reactivity, though for the latter a considerable reaction promotion was spotted as we increase the reactant rotational quantum number until the critical value of j = 4. Such a promotion then begins to retract, eventually becoming an actual inhibition for larger j. In a straightforward manner, the concept of time-independent methods implemented in this study allowed this accurate state-to-state analysis. Furthermore, a nearly isotropic behaviour of the scattering is noted to take place from the angular point of view. Remarkably, our computational protocol is ideally suited to yield converged thermal rate coefficients, revealing a non-Arrhenius pattern and showing that J-shifting approach fails to describe this particular reaction. Our results, when compared to previous and independent ones, reinforce the latest theoretical reference for future validation in the experimental field.

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Vila

Ribeiro

Macedo

et al. 2018

Sci Rep

Self Cite

View full text Add to dashboard Cite

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Quantum isotope effects on the H+Li2 reaction

et al. 2017

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This work presents a detailed study concerning the quantum isotope effects on the H+Li[Formula: see text] reaction, when the hydrogen is replaced by muonium, deuterium, and tritium. To verify such effects on these isotope reactions, it was applied an accurate time-independent quantum scattering approach to determine the dynamic properties, such as state-to-state probabilities as a function of the total energy, the product energetic distribution, and the contribution of the ro-vibrational excitation on the reaction probabilities. From the obtained results, it was possible to observe a significant increase on the promotion of the H+Li reaction when hydrogen is replaced by tritium. This fact shows the importance of the isotopic substitution in the making and breaking of the chemical bonds in the reactive systems.

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H + Li2: a typical exothermic reactive system and its time-dependent dynamics investigation

Zhang¹,

Wei²,

Gao³

et al. 2015

Acta Phys. Sin.

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In this paper, the time-dependent wave-packet method is used to study the three-dimensional dynamical properties of the H+Li2 reactive system on its ground state potential energy surface. The reaction probabilities for J=0 with different vibrational quantum numbers v=0, 1, 2, 3 and for v=0 with different total rotational quantum numbers, integral cross sections and rate constants are calculated for collision energies in a range between 0 and 0.4 eV. The features of the reaction probabilities and reaction threshold energy are analyzed. The results show that the vibrational excitation has a certain inhibitory effect on the reaction process and the reaction threshold energy increases with the increase of J. These phenomena are associated with the type of the exothermic reaction of the reactive system. The influence of the collision energy on the integral cross sections and the effect of the temperature on reaction rate constants are also investigated.

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A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu

Cited by 3 publications

References 30 publications

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Quantum isotope effects on the H+Li2 reaction

H + Li2: a typical exothermic reactive system and its time-dependent dynamics investigation

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