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Collision time of a triatomic chemical reaction A + BC

He, Xiaohu ; Chao (Wu), Victor Wei-Keh ; Han, Keli ; Hao, Ce ; Zhang, Yan

Canadian journal of chemistry, 2015-06, Vol.93 (6), p.607-614 [Periódico revisado por pares]

Ottawa: NRC Research Press

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  • Título:
    Collision time of a triatomic chemical reaction A + BC
  • Autor: He, Xiaohu ; Chao (Wu), Victor Wei-Keh ; Han, Keli ; Hao, Ce ; Zhang, Yan
  • Assuntos: Analysis ; Chemical reactions ; Chemistry ; Collision dynamics ; collision time ; Collisions (Physics) ; Comparative analysis ; direct and indirect reaction ; distance totale ; distribution de probabilité réactionnelle ; Kinetic theory ; Matter, Kinetic theory of ; Probability distribution ; reactive probability distribution ; réaction directe et indirecte ; temps de collision ; total distance
  • É parte de: Canadian journal of chemistry, 2015-06, Vol.93 (6), p.607-614
  • Descrição: The collision time is an important quantity of an elementary chemical reaction and describes the speed of the collision process in a collision reaction. In this study, we present a generalized method to calculate the collision time of a triatomic reaction in which the collision time is defined by the sum of the incoming time, the intermediate complex time, and the outgoing time. Two variables including the total distance R total and R avg , the average value of R total over time, are used to compute the three components of the collision time. We compute three triatomic reactions including Ca + HCl → CaCl + H, O + HCl → OH + Cl/OCl + H, and O + HF → OH + F at different collision energies and initial diatomic vibrational levels using the quasi-classical trajectory method to confirm that the method could be reliable and reasonable. The time evolutions of R total could efficiently classify the direct and indirect reactive mechanisms and reveal a distinct discrepancy of the two mechanisms. As the collision energy and initial diatomic vibrational level increase, the percentage of direct reaction trajectories increases. At the same time, the average and maximal values of collision time decrease. Comparing the maximal collision time and the reactive probability distributions of the products, it could be found that most reactive trajectories’ collision time is less than 2 ps. Moreover, the present calculations indicate that the method could be applicable to estimate the lifetime of the intermediate complex for the reaction systems with deep potential wells and the collision time of the reactions with a direct abstraction mechanism.
  • Editor: Ottawa: NRC Research Press
  • Idioma: Inglês;Francês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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