环己烯分子2b和3a轨道的电子动量谱学研究

Electron Momentum Spectroscopy Investigation on the 2b and 3a Orbitals of Cyclohexene

报道了环己烯(C6H10)分子2b和3a轨道电子动量谱的首次研究,并且给出了价轨道的电离能谱信息,实验在非共面对称几何条件下的能量多道型电子动量谱仪下完成,入射电子的能量为1200eV加结合能.通过Hartree-Fock和密度泛函方法计算得到了C6H10分子2b和3a轨道的动量谱,在动量大于0.25a.u.区域理论与实验结果符合较好,实验结果与理论计算相比在低动量端出现“上翘”的现象,这可能是由于分子的扭曲波效应引起的.

The electron momentum profile for inner valence orbitals 2b and 3a of cyclohexene （ C6H10） was firstly studied by the binary （e,2e） electron momentum spectroscopy （EMS）, at the impact energy of 1200 eV plus binding energy using symmetric non-coplanar kinematics. The complete valence shell binding energy spectrum of C6H10 was also obtained. The experimental momentum profile of the summed orbitals was compared with Hartree Fock （HF） and density functional theory （DFT） methods with various basis sets. The experimental measurement was well described by the HF and DFT calculations except for the low-p region （p 〈 0.25 a. u. ）. Experimental small ＂turn-up＂ effects of momentum profile in the low-p region could be due to the distorted wave effects.