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采用自旋非限制密度泛函(B3LYP)方法研究了V2O6-的结构和电子性质,得到的基态和前人的理论计算结果不同．V2O6-阴离子是具有C2v对称性的双重基态,而以前Vyboishchikov等人得到的结果为D2h对称性双重基态．V2O6中性分了是具有D2h对称性的开壳层单重基态,它的能量和三重态的非常接近,而Vyboishchikov等人和Calatayud等人分别得到D2h对称性的闭壳层单重基态和Cs对称性的三重基态．从该基态结果出发计算出的电子分离能和实验上的PES谱相符,相反前人得到的电子分离能和实验相差较大．
The structure and electronic properties of V2O6- have been studied by using the spin-unrestricted density functional theory (B3LYP) method. The calculated results of the ground state are different from those of the previous one. The V2O6- anion is a double ground state with C2v symmetry, whereas the previous Vyboishchikov et al.’s result is a D2h symmetrical double ground state. V2O6 neutrals are open-shell singlet ground states with D2h symmetry. The energy and triplet states of V2O6 are very close to each other. Vyboishchikov et al. And Calatayud et al. Respectively obtain D2h symmetric closed-shell singlet states and Cs Symmetry of the triple base state. The calculated electron separation from the ground state results is consistent with the experimental PES spectra, but the electron separation obtained in the previous study is quite different from the experiment.