The hydroxyl radical (OH) is important in both tropospheric and stratospheric chemical processes that occur in Earth’s atmosphere. The OH radical can also strongly hydrogen-bond to form complexes with other atmospheric constituents, like water molecules. Consequently, there is potential for altered reaction dynamics/kinetics as a result of this complexation. Without direct measurements of the abundances of such complexes in Earth’s atmosphere, we have adopted a theoretical approach to determine such abundances. Electronic structures, enthalpies and free Gibbs energies of formation of OH, H2O and H2O-HO were calculated at CCSD(T) and QCISD(T) levels of theory with either 6–311++G(2d,2p) or aug-cc-pVTZ basis. Statistical thermodynamic concepts were then used to assess the abundance of the complex as function of altitude.

中文翻译：

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地球大气中含有水的 OH 自由基复合物的高度分布：一种量子力学方法

羟基自由基 (OH) 在地球大气中发生的对流层和平流层化学过程中都很重要。OH 自由基还可以通过强氢键与其他大气成分（如水分子）形成复合物。因此，由于这种络合，有可能改变反应动力学/动力学。由于没有直接测量地球大气中此类复合体的丰度，我们采用了一种理论方法来确定此类丰度。在 CCSD(T) 和 QCISD(T) 理论水平下，使用 6-311++G(2d,2p) 或 aug-cc 计算了电子结构、焓和形成 OH、H2O 和 H2O-HO 的自由吉布斯能-pVTZ 基础。然后使用统计热力学概念来评估作为高度函数的复合体的丰度。