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为了寻找紫外光电子能谱轨道计算的合适方法和基组,利用Gussian94程序、应用RHF方法的不同基组和DFT理论的各种方法,对卤硝酸系列化合物的紫外光电子能谱(UPS)进行了计算。计算结果表明:RHF方法计算的分子轨道能与实验所得的电离能能较好的符合,且可以得到与实验相符合的分子轨道构成和对称性,是研究UPS比较好的方法,而DFT方法则偏差较大。RHF方法的各基组之间相比较,n-21G基组(n=6 or 3)更适合用来研究分子的UPS光谱。STO-6G基组经过调整轨道指数ζ亦可得到与实验值非常接近的结果。
In order to find a suitable method and basis set for the calculation of the orbital energy of ultraviolet photoelectron spectroscopy, the UV-Vis spectra of halogenated nitric acid compounds were calculated by using Gussian94 program, different basis sets of RHF method and various methods of DFT theory . The calculated results show that the molecular orbital energies calculated by RHF method are in good agreement with the experimental ionization energies and the molecular orbital composition and symmetry can be obtained in accordance with the experiment. The DFT method Big deviation. The n-21G basis set (n = 6 or 3) is more suitable for studying the molecular UPS spectrum compared to the base set of the RHF method. The STO-6G basis set can also get the result that is very close to the experimental value after adjusting the orbit index ζ.