摘要
利用不共面不对称（e，2e）谱仪测量了2-氟乙醇分子外价分子轨道的束缚能谱和电子动量分布，并用外价格林函数方法和密度泛函理论计算了分子的电离能和轨道波函数．通过理论计算与实验结果的比较，明确标识了实验测量的电离能谱．考虑了2-氟乙醇分子五种异构体的玻尔兹曼热力学统计权重后，理论计算的电子动量分布能够较好地解释实验测量结果．
The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asym- metric （e, 2e） spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green＇s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the the- oretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZ basis set are in line with the experimental ones when taking into account the Boltzmann- weighted thermo-statistical abundances of five conformers of 2-fluoroethanol.
基金
This work was supported by the National Basic Research Program of China （No.2010CB923301） and the National Natural Science Foundation of China （No.11327404, No.20973160, No.10904136）. The au- thors also gratefully acknowledge Professor C. E. Brion from the University of British Columbia （UBC） in Canada for giving us the HEMS programs.
