The origin of sticking between a hydroperoxy radical and a water surface.
The origin of sticking between a hydroperoxy radical and a water surface.
复制标题
氢过氧自由基和水表面之间的粘附起源。
DOI：
10.1021/ja030604d
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发表时间：
2004
影响因子：
15
通讯作者：
J. S. Francisco
中科院分区：
文献类型：
--
作者：
S. D. Belair;Heriberto Hernández;J. S. Francisco
了解地球大气中的气相自由基是如何与液相云滴结合的，是理解这些高活性物质的化学预算的重要组成部分。最近的研究表明，羟基自由基（HO2）具有与水表面结合的亲和力。这里给出的计算用于提取分子间相互作用的吸引贡献的组成部分，这些相互作用负责氢氧自由基与水面之间异常强的结合。分析表明，对于HO2自由基与水面的结合，离自由基最近的两个水分子对其成键的影响最大，其他水分子的加入对HO2自由基与最近的两个水分子的成键影响不大。这些结果表明，一旦HO2与表面结合，这种结合是一个相对局部的现象。确定产生强吸引力的性质是一个重要的结果，可以用来确定其他化学性质可能受到水存在影响的自由基系统。
An understanding of how gas-phase radicals in the earth's atmosphere become incorporated with liquid-phase cloud droplets is a vital part of understanding the chemical budgeting of these highly reactive species. Recent studies have suggested that hydroperoxy radicals (HO2) have an affinity for binding to a water surface. The calculations presented here are used to extricate the components of the attractive contribution of the intermolecular interactions that are responsible for the unusually strong binding between the hydroperoxy radical and a water surface. The analyses reveal that, for the binding of an HO2 radical to a water surface, the two water molecules nearest the radical are the most relevant to the bonding and the addition of other water molecules has little affect on the bonding between the radical and the two nearest waters. These results suggest that, once the HO2 is bound to the surface, the binding is a relatively local phenomenon. Identifying the properties responsible for the strong attraction is an important result that can be used to identify other radical systems whose chemistry might be impacted by the presence of water.