Λ-Doublet Propensities for Reactions on Competing A′ and A″ Potential Energy Surfaces: O(3P) + N2 and O(3P) + HCl,The Journal of Physical Chemistry A

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Λ-Doublet Propensities for Reactions on Competing A′ and A″ Potential Energy Surfaces: O(3P) + N2 and O(3P) + HCl
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-02-14 00:00:00 , DOI: 10.1021/acs.jpca.7b11826
Pablo G. Jambrina ₁ , M. Menéndez ₂ , A. Zanchet ₂ , E. García ₃ , F. J. Aoiz ₂

Affiliation

This work presents scattering calculations for the O(³P) + N₂(¹Σ) → NO(²Π) + N(⁴S) and for the O(³P) + HCl(¹Σ) → OH(²Π) + Cl(²P) reactions with a focus on the prediction of the Λ-doublet populations in which NO and OH are produced. Both reactions can take place on two competing potential energy surfaces of symmetries ³A′ and ³A″ that correlate reagents with products but with very distinct topographies. As a result, they exhibit very different dynamical behaviors and total reactivity. Using a method that relates the reaction yield on the two competing surfaces to the Λ-doublet populations through the explicit consideration of the stereodynamics of the reaction, we predict that the population of NO and OH on the two Λ-doublet sates is surprisingly similar for both systems. These results contradict the model that assumes that collisions on the ³A′ and ³A″ would give rise to products in the Π(A′) and Π(A″) states, respectively.

中文翻译：

Λ-双峰偏向性上竞争反应甲'和阿“势能面：O（³P）+ N ₂和O（³P）+盐酸

这项工作提出散射计算为O（³P）+ N ₂（¹ Σ）→NO（² Π）+ N（⁴ S）和用于O（³P）+盐酸（¹ Σ）→OH（² Π ）+ Cl（² P）反应，重点是预测产生NO和OH的Λ-双峰态。这两个反应都可以在对称性³A '和³A的两个竞争势能面上发生”将试剂与产品相关联，但具有非常不同的形貌。结果，它们表现出截然不同的动力学行为和总反应性。通过明确考虑反应的立体动力学，使用一种方法将两个竞争表面上的反应产率与Λ-双峰态相关联，我们预测两个Λ-双峰态上的NO和OH总体令人惊讶地相似。两个系统。这些结果是矛盾的假设上的碰撞模型³一'和³一“将导致产品在Π（一'）和Π（一分别是”）的状态。

更新日期：2018-02-14

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