Dynamical resonances in chemical reactions,Chemical Society Reviews

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Dynamical resonances in chemical reactions
Chemical Society Reviews ( IF 40.4 ) Pub Date : 2018-06-29 00:00:00 , DOI: 10.1039/c8cs00041g
Tao Wang _{1,

2,

3,

4,

5} , Tiangang Yang _{1,

2,

3,

4,

5} , Chunlei Xiao _{1,

2,

3,

4,

5} , Zhigang Sun _{1,

2,

3,

4,

5} , Donghui Zhang _{1,

2,

3,

4,

5} , Xueming Yang _{1,

2,

3,

4,

5} , Marissa L. Weichman _{6,

7,

8,

9} , Daniel M. Neumark _{6,

7,

8,

9,

10}

Affiliation

The transition state is a key concept in the field of chemistry and is important in the study of chemical kinetics and reaction dynamics. Chemical reactions in the gas phase are essentially molecular scattering processes, which are quantum mechanical in nature. Thus probing and understanding detailed quantum structure in the transition state region of chemical reactions, such as reactive resonances, is a central topic in this field. In this article, we focus on recent progress in the study of resonances in elementary bimolecular reactions using state-of-the-art transition state spectroscopy methods: high-resolution photoelectron spectroscopy and quantum state specific backward scattering spectroscopy. The experimental results are compared with high-level quantum dynamics calculations based on highly accurate potential energy surfaces. The dynamics of reactive resonances are also interpreted based on scattering wavefunctions obtained by time-dependent wavepacket calculations. Here, we review many systems that illustrate how reactive resonances can strongly influence the dynamics of elementary chemical reactions.

中文翻译：

化学反应中的动态共振

过渡态是化学领域的关键概念，在化学动力学和反应动力学研究中很重要。气相中的化学反应本质上是分子散射过程，本质上是量子力学的。因此，探索和理解化学反应（例如反应共振）的过渡态区域中的详细量子结构是该领域的中心课题。在本文中，我们将重点关注使用最先进的过渡态光谱学方法进行的基本双分子反应共振研究的最新进展：高分辨率光电子能谱法和量子态特定反向散射光谱法。将实验结果与基于高度精确的势能面的高级量子动力学计算进行了比较。无功共振的动力学也基于通过时变波包计算获得的散射波函数进行解释。在这里，我们回顾了许多系统，这些系统说明了反应共振如何强烈影响基本化学反应的动力学。

更新日期：2018-06-29

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