Allodi Marco A, Dunn Meghan E, Livada Jovan, Kirschner Karl N, Shields George C
Department of Chemistry, Hamilton College, Clinton, New York 13323, USA.
J Phys Chem A. 2006 Dec 14;110(49):13283-9. doi: 10.1021/jp064468l.
It has been speculated that the presence of OH(H2O)n clusters in the troposphere could have significant effects on the solar absorption balance and the reactivity of the hydroxyl radical. We have used the G3 and G3B3 model chemistries to model the structures and predict the frequencies of hydroxyl radical/water clusters containing one to five water molecules. The reaction between hydroxyl radical clusters and methane was examined as a function of water cluster size to gain an understanding of how cluster size affects the hydroxyl radical reactivity.
据推测,对流层中OH(H2O)n团簇的存在可能会对太阳吸收平衡和羟基自由基的反应活性产生重大影响。我们使用G3和G3B3模型化学方法来模拟含一到五个水分子的羟基自由基/水团簇的结构并预测其频率。研究了羟基自由基团簇与甲烷之间的反应随水团簇大小的变化情况,以了解团簇大小如何影响羟基自由基的反应活性。