355nm激光下邻氯苯酚-水团簇的多光子电离与从头计算研究

Multiphoton ionization and ab initio calculation studies of O-chlorophenol/water clusters at 355 nm

应用激光多光子电离质谱与超声脉冲分子束技术研究邻氯苯酚-水的混合团簇.实验观测到C6H5ClO-(H2O)+m(m=1,2,…,5)团簇系列.通过对质谱图的分析,得到产生该团簇的电离解离通道;用Gaussian03计算程序在B3LYP/6-31G基组水平上对部分团簇离子的可能构型进行优化,获得稳定构型.

O-chlorophendl/water mixed clusters were studied using both laser multiphoton ionization mass spectrum and supersonic pulsed molecular beam technique. The cluster ions C4H5ClO^- （H2O）m^＋ （m = 1,2,…,5） were measured. By analyzing the mass spectrum, the channel of ionization dissociation is attained. Using ab initio calculation to optimize the geometric structure of o-chlorophenol/water mixed clusters at B3LYP/6-31G basis level, the stable structure is attained.