Clary David C
Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford, OX1 3QZ, UK.
Faraday Discuss. 2018 Dec 13;212(0):9-32. doi: 10.1039/c8fd00131f.
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.
本次斯皮尔斯纪念讲座讨论了可在小分子化学反应中计算和观测到的量子效应。这包括量子反应散射共振、振动和转动状态效应以及化学反应中的量子隧穿。本文回顾了实验和理论方面的进展。特别强调了降维理论的发展,该理论能够突出那些可能对更精确的量子反应散射研究和新实验有意义的化学反应。此外,降维模型有助于开发和测试计算成本较低的程序,从而能够对更大的多原子分子反应中的量子效应进行计算。