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应用密度泛函ADF（Amsterdamdensityfunction）方法对含有重金属元素的SbI3和BiI3分子的电子结构和振动谱进行了理论计算研究。结果表明，振动谱的理论计算值、分子体系的动能和原子电荷布居数均受到基组相关能的影响，并且振动谱的频率和吸收强度的计算值与实验报道的结果相吻合．
The electron structure and vibrational spectra of SbI3 and BiI3 containing heavy metal elements were studied theoretically by means of the Amsterdam density function (ADF) method. The results show that the theoretical values of the vibrational spectrum, the kinetic energy of the molecular system and the atomic charge occupancy are all affected by the energy of the basis set. And the calculated values of the vibrational frequency and absorption intensity agree well with those reported in the experiment.