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用相对论赝势的从头算法研究了铀酰离子的几何构型和电子结构．得到了与实验数据较 一致的键长、健角和ＩＲ振动频率．铀氧间以 Ｕ５ｆ与 Ｏ２ｐ相互作用为主，Ｕ６ｄ与 Ｏ２ｐ间的健合较小； 同时， Ｕ６ｐ Ｕ７ｓ、 Ｕ６ｄ和 Ｕｓｄ杂化轨道与 Ｏ２ｓ间也有强的相互作用．不同自旋多重度时对铀酰离子总 能量计算结果表明，ＵＯ_２~(２＋)的基态为~1∑_g~+的可能性更大。
The geometry and electronic structure of uranyl ion have been studied by the ab initio method of relativistic pseudopotential. The key length, angle of incidence and frequency of IR vibration are obtained in accordance with the experimental data. The interaction between U5f and O2p is mainly between uranium and oxygen, and the binding between U6d and O2p is small. At the same time, U6p U7s, U6d and Usd also have strong interaction with O2s. Calculation of the total energy of uranyl ion at different spin multiplicity shows that the ground state of UO_2 ~ 2+ is more likely to be ~ 1Σ_g ~ +.