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中文摘要：
用非相对论、标量相对论和二分量相对论三种不同的密度泛函方法对UF6分子的电子结构进行了量子化学计算，并利用编写的程序计算出了三种方法下各个价轨道的电子动量谱，比较了三种方法计算的价轨道能级及动量分布的差异．结果表明，相时论效应不仅使UF6的能级劈裂和移动，而且对部分价轨道电子动量分布有显著的影响．
英文摘要：
Non-relativistic, scalar relativistic and spin-orbit relativistic DFT methods were used to calculate the electronic structures of UF6, and then theoretical electron momentum profiles of all the valence orbitals were calculated. Comparing the energy levels and the electron momentum distributions among three different methods, we found that relativistic effects not only split and shift energy level of UF6, but also remarkably affect the electron momentum distributions of some valence orbitals.
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