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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Structure and Energetics of Hydrogen Bonded HO_x-HNO_3 Complexes
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Structure and Energetics of Hydrogen Bonded HO_x-HNO_3 Complexes

机译：氢键合HO_x-HNO_3配合物的结构和能量

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摘要

In this work, we present our results of the study of the HO-HNO_3 complex. This complex is an important intermediate in the three-body reaction of hydroxyl radical and nitric acid. We have found that this intermediate is bound by 6.0 kcal mol~(-1). The structure that we calculated is a six-membered ring. We also calculated vibrational and rotational frequencies for this complex. We have also studied a complex between HO_2 and HNO_3. This complex is stronger than the HO-HNO_3 intermediate with a binding energy of 9.5 kcal mol~(-1).
机译：在这项工作中，我们介绍了HO-HNO_3复合物的研究结果。该配合物是羟自由基和硝酸三体反应的重要中间体。我们发现该中间体与6.0 kcal mol〜（-1）结合。我们计算的结构是六元环。我们还计算了该复合体的振动和旋转频率。我们还研究了HO_2和HNO_3之间的复合体。该配合物比HO-HNO_3中间体强，结合能为9.5 kcal mol〜（-1）。

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