原子与分子物理学报2008，Vol.25Issue(4)：967-972,6.
甲醇-乙醚团簇的多光子电离和从头算
The multiphoton ionization and ab initio calculation methanol and diethyl ether cluster
乔光 1王艳 1张树东 1孔祥和1
作者信息
- 1. 常熟理工学院物理与电子工程学院,常熟,215500
- 折叠
摘要
Abstract
Methanol and diethyl ether molecular beam ,produced via superonic expansion of their mixture sample carried with neon gas through a pulsed valve, was ionized by ultraviolet pulsed laser of 355 nm, a series of protonated mixture clusters were observed with time-of -flight mass spectrometer. In order to find the basic mechanism of protonated clusters, the CH3OH-(C2H5)2O system was studied by ab initio calculation at B 3LYP/6-31 + +G(d,p)//B3LYP/6-311+ +G(d,p) levels ,according to the results we obtained the geometric structures, dissociation channels and dissociation energies of neutral and ionized clusters. There is a process of proton transfer and the main decompounds are CH3O and [C2H5]2OH+.关键词
团簇/从头算/飞行时间质谱Key words
cluster/ab initio calculation/time-of-flight mass spectrum分类
数理科学引用本文复制引用
乔光,王艳,张树东,孔祥和..甲醇-乙醚团簇的多光子电离和从头算[J].原子与分子物理学报,2008,25(4):967-972,6.
