ICl_3电离能的实验和理论研究

PES and Theoretical Studies on the Ionization Potentials of Iodine Trichloride

结合紫外光电子能谱实验和量子化学计算方法研究了三氯化碘的电离能 .实验得到的ICl3 的紫外光电子能谱是一氯化碘和氯气的混合能谱 ,这表明ICl3 分解为ICl和Cl2 .采用B3LYP方法在 6 3 11++G(df)基组水平上得到了ICl3 分解的过渡态 .计算表明ICl3 分解吸收少量热量 ,反应的活化能为 168.4kJ/mol.采用HF方法和外壳层格林函数方法 (OVGF)预测了ICl3不同轨道的电离能 ,OVGF方法得到的ICl3 第一垂直电离能为 10 .3 72eV .

By combining the photoelectron spectroscopy (PES) with theoretical calculations, the ionization potentials of iodine trichloride were studied. The PES experiments showed that the spectroscopy of ICl3 was made up of the spectra of iodine chloride and chlorine. The structure of the transition state was examined using the B3LYP method with 6-311 + + G(df) basis set. The energy change for the dissociation reaction was estimated to be a little endothermic, and the activation energy for the process was 168.4 kJ/mol. The vertical ionization potentials of iodine trichloride was estimated using HF and the outer valence Green's function methods with 6-311 + + G(df) basis set. The OVGF method predicted that the first vertical ionization potential for iodine trichloride was 10.732 eV.