乙醚-水混合团簇的多光子电离质谱及从头算  

Multiphoton ionization mass spectrum of diethyl ether-water mixed clusters and ab initio calculation

作　　者：李晓明[1] 孔祥和[1] 张树东[1] 朱艺[2] 赵永焕[1] 李冬梅[1] 

机构地区：[1]曲阜师范大学物理工程学院,曲阜273165 [2]山东科技大学机械电子工程学院,青岛266510

出　　处：《原子与分子物理学报》2009年第1期29-33,共5页Journal of Atomic and Molecular Physics

基　　金：曲阜师范大学博士科研启动基金

摘　　要：应用多光子电离技术结合飞行时间质谱仪对乙醚与水的混合团簇进行了研究,实验中观测到了多个序列的质子化团簇:(CH_3CH_2OCH_2CH_3)_nH^+(n=1、2…6)、(CH_3CH_2OCH_2CH_3)_nH_2OH^+(n=1、2…4)和(CH_3CH_2OCH_2CH_3)_n(H_2O)_2H^+(n=2、3、4).通过对质谱的研究发现,(CH_3CH_2OCH_2CH_3)3H_2OH^+为幻数结构.结合从头计算理论,在B3LYP/6-31G(d)基组水平上对乙醚与水混合团簇的可能构型进行优化,得到了其稳定构型.振动频谱分析显示,团簇中最强的红外振动模式主要来自氢键中H的伸缩振动的贡献.Diethyl ether-water mixed clusters were studied by using multiphoton ionization technique and time-of-flight mass spectrometer, A series of protonated cluster ions were measured: (CH_3CH_2OCH_2CH_3 )_nH^+ (n = 1、 2…6), ( CH_3CH_2OCH_2CH_3 )_nH_2OH^+ (n = 1、 2… 4) and (CH_3CH_2OCH_2CH_3)_n(H_2O)_2H^+(w = 2、3、4). By researching the multiphoton ionization mass spectrum of diethyl ether-water mixed clusters, it was concluded that (CH_3CH_2OCH_2CH_3 )_3 H_2OH^+ has magic structure. Using ab initio calculation to optimize the geometric structures of diethyl ether-water mixed clusters at B3LYP/6-31G(d) level, the stable structures were attained. By analyzing cluster's infrared vibrational spectrum,it was found that the main contribution to the strongest IR mode came from the H stretch vibration of the hydrogen bond.

关 键 词：多光子电离 质子化团簇 从头算 

分 类 号：O561.4[理学—原子与分子物理]