Electron Momentum Distributions of the Highest Occupied Molecular Orbital of CF3Br： Delocalization of Halogen Lone-Pair Orbitals

The highest occupied molecular orbital (HOMO) of trifluorobromomethane (CF3Br) is studied by binary (e,2e)electron momentum spectroscopy. The experimental momentum profile of the HOMO is compared with the Hartree-Fock (HF) and density functional theory (DFT-B3LYP) calculations. The calculated results largely depend on the size of basis sets rather than theoretical methods. Both the HF and DFT calculations using the 6-311 G^** basis set give a good explanation to the experiment. Delocalization of halogen lone-pair orbitals in the series molecules CF3X (X=F, Cl, Br) has been investigated.  

苄基保护甘露糖羧酸酯的NMR研究

应用ＮＭＲ技术研究了１－０－（３，５－二硝基苯甲酰基）－２、３、４、６－四－０－苄基－Ｄ－吡喃甘露糖的α、β异构体的构型和糖环上碳氢归属情况，总结了苄基保护甘露糖羧酸酯构型的确证方法及影响糖环上碳氢化学位移的一些规律；并对其它１３种四苄基甘露糖羧酸酯的ＮＭＲ谱进行了研究，提供了这些化合物的￣（１３）Ｃ和￣１ＨＮＭＲ数据．  

BrCl分子近域轨道的电子动量谱学研究

Bromochlorodifluoromethane(CF2BrCl),also knownasHalon1211inindustry,isamainagent widelyusedforfiresuppressionapplicationsandhas receivedconsiderableattentionbecauseofitspotential forstratosphericozonedepletion[1,2].Thedetailed informationonpropertiesofCF2BrClmoleculesuchas ionizationpotential,chemicalbondingcharacterand electrondensitydistributionofmolecularorbitals,especiallyofthefrontiermolecularorbitals,isbelieved tobeimportantforchemicalreactionandpossible molecularrecognitionaccordingt…  

分子轨道波函数相对论效应的高分辨电子动量谱学观测

利用新研制的能量分辨为0.5 eV 的高分辨(e, 2e)谱仪测量了CF3I分子在9-15 eV能区的束缚能谱.新谱仪能较好地分辨该分子碘孤对轨道的自旋轨道劈裂组分5e3/2和5e1/2,并得到了它们各自的电子动量分布以及分支比随动量的变化关系.实验结果清楚地显示了5e3/2和5e1/2态波函数的相对论效应.这是第一个分子轨道波函数相对论效应的直接实验观测.