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Spiers Memorial Lecture Introductory lecture: quantum dynamics of chemical reactions
Faraday Discussions ( IF 3.4 ) Pub Date : 2018-08-14 , DOI: 10.1039/c8fd00131f
David C. Clary 1, 2, 3, 4, 5
Affiliation  

This Spiers Memorial Lecture discusses quantum effects that can be calculated and observed in the chemical reactions of small molecules. This includes quantum reactive scattering resonances, vibrational and rotational state effects, and quantum tunnelling in chemical reactions. Both experimental and theoretical advances are reviewed. Of particular emphasis is a description of the development of reduced dimensional theories which can highlight chemical reactions that are likely to be of interest for more accurate quantum reactive scattering studies and new experiments. Furthermore, the reduced dimensional models allow for the development and testing of computationally inexpensive procedures that enable calculations to be performed on quantum effects in reactions of larger polyatomic molecules.

中文翻译:

斯皮尔斯纪念演讲
入门演讲:化学反应的量子动力学


斯皮尔斯纪念讲座讨论了可以在小分子的化学反应中计算和观察到的量子效应。这包括量子反应性散射共振,振动和旋转状态效应以及化学反应中的量子隧穿。回顾了实验和理论上的进展。特别强调的是对减少尺寸理论的发展的描述,该理论可以突出化学反应,对于更精确的量子反应散射研究和新实验,化学反应可能是令人感兴趣的。此外,减小尺寸的模型允许开发和测试计算上不昂贵的程序,该程序使得能够对较大的多原子分子的反应中的量子效应进行计算。
更新日期:2018-12-21
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