What is it about?

Different interactions of the OH radical with water are studied via computer simulations. A combination of two structural functions shows the orientation of one OH radical in water with only a few water molecules and in liquid water. Furthermore, the lifetimes of different hydrogen bonds between the OH radical and water molecules are discussed in a qualitative way.

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Why is it important?

The OH radical is an important oxidant which can be found in the troposphere. It can also cause damage in cells and hence, it often leads to diseases. Therefore, it is important to know structural features of the OH radical in water. The presence of a hemibond between water and the OH radical has been discussed over years, showing different results. This study uncovers for sure that no hemibonded structure exists. This hemibond is a two-center three electron interaction.


I hope this article helps also researcher who are working in different fields with the OH radical, e.g. tropospheric researchers. However, I also hope that the calculations of this work closed a chapter concerning the hemibondied structure of the OH radical with water, from an theoretical point of view.

Christina Apostolidou
Institute for Physical and Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn

Read the Original

This page is a summary of: OH radical in water from ab initio molecular dynamics simulation employing hybrid functionals, The Journal of Chemical Physics, August 2019, American Institute of Physics, DOI: 10.1063/1.5107479.
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