报导了硫酸系列化合物DMS（二甲基硫酸），DpCPS（二对氯苯硫酸），DpTS（二对甲基苯硫醚）气相HcI紫外光电子能谱（UPs），其中DpCPS，DpTS的UPS谱为首次获得．对各体系利用MNDO方法进行了分子构型优化，对优化得到的优势构型实施RHF／6－31G量子化学计算，并利用计算结果对各个分子体系的UPS谱进行了指认，计算结果分析显示：a）S原子的孤对电厂在DpCPS和DpTS中起到阻碍形成遍及整个分子体系π轨道的阻断作用，故此不存在遍及整个分子体系的π轨道；b）通过对三体系第一电高能的对比分析表明，第一电高能所激发出的电子主要是受S原子的束缚；c）还得到另一个有意义的结论──各分子体系的第一电离能大小与HOMO中3Pz轨道所占成份成有很好的线性关系．表明体系的第一电离出的电子主要是受S原子的3Pz轨道束缚 Reported the gas phase HcI ultraviolet photoelectron spectroscopy (UPs) of the sulfuric acid series compounds DMS (dimethylsulfuric acid), DpCPS (di-p-chlorobenzene sulfuric acid) and DpTS (di-p-methylsulfenyl sulfide), wherein the UPS spectrum of DpCPS and DpTS Times to obtain. The MNDO method was used to optimize the molecular configuration of each system, and the RHF / 6-31G quantum chemistry calculation was performed on the optimized configuration. The UPS spectrum of each molecular system was identified by the calculation results. The calculation results show that: a) S-atom lone power plants play a blocking role in DpCPS and DpTS from forming π-orbitals throughout the entire molecular system, so there is no π orbit throughout the molecular system; b) The comparative analysis shows that the electrons excited by the first electron high energy are mainly bound by the S atom. C) Another meaningful conclusion is obtained: the first ionization energy of each molecular system is proportional to the 3Pz orbit in HOMO Into a very good linear relationship. It is shown that the first ionized electron of the system is mainly bound by the 3Pz orbital of the S atom