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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Role of Scattering Resonances in the F+HD Reaction Dynamics
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On the Role of Scattering Resonances in the F+HD Reaction Dynamics

机译：散射共振在F + HD反应动力学中的作用

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摘要

We study scattering resonances in the F+HD-HF+D reaction using a new method for direct evaluation of the lifetime Q-matrix[Aquilanti et al.,J.Chem.Phys.2005,123,054314].We show that most of the resonances are due to van der Waals states in the entrance and exit reaction channels.The metastable states observed in the product reaction channel are assigned by calculating the energy levels and wave functions of the HF…D van der Waals complex.The behavior of resonance energies,widths,and decay branching ratios as functions of total angular momentum is analyzed.The effect of isotopic substitution on resonance energies and lifetimes is elucidated by comparison with previous results for the F+H2 reaction.It is demonstrated that HF(V=3)products near threshold are formed by decay of the narrow resonances supported by van der Waals wells in the exit channel.State-to-state differential cross sections in the HF(v'=3)channel exhibit characteristic forward-backward peaks due to the formation of a long-lived metastable complex.The role of the exit-channel resonances in the interpretation of molecular beam experiments is discussed.
机译：我们使用一种直接评估寿命Q矩阵的新方法研究了F + HD-HF + D反应中的散射共振[Aquilanti等，J.Chem.Phys.2005,123,054314]。共振的产生是由于入口和出口反应通道中的范德华状态引起的。在产物反应通道中观察到的亚稳态是通过计算HF…D范德华复合物的能级和波函数来分配的。分析了共振能，宽度和衰变分支比与总角动量的关系。通过与先前F + H2反应的结果进行比较，阐明了同位素取代对共振能和寿命的影响。证明了HF（V = 3）接近阈值的产物是由出口通道中的范德华斯井所支持的窄共振衰减所形成的.HF（v'= 3）通道中的状态间差分横截面表现出特征性的前后峰lon的形成讨论了出口通道共振在分子束实验解释中的作用。

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