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运用密度泛函理论(DFT)的B3LYP方法,优化了NpO,NpO_2,NpO_3和Np_2O_3分子的几何构型,分析了电子从Np到O的转移情况。结果表明:NpO,NpO_2,NpO_3和Np_2O_3的自旋多重度分别为6,2,2和9,对称性分别为C_(∞v),D_(∞h),C_(2v)和D_(3h)时相应分子处于稳定结构;对所有分子而言,分子能级在-50 eV左右的态主要由Np-6s轨道形成,在-20 eV附近的态主要由Np-6p和O-2s轨道混合组成,而大于-11 eV的态主要由Np-5f和O-2p轨道混合组成。同时,根据相关计算给出了分子基态结构的振动频率和光谱数据,并对红外光谱最大峰值的振动模式进行了指认。
The geometries of NpO, NpO_2, NpO_3 and Np_2O_3 were optimized by B3LYP method of density functional theory (DFT), and the transfer of electrons from Np to O was analyzed. The results show that the spin multiplicities of NpO, NpO_2, NpO_3 and Np_2O_3 are 6, 2, 2 and 9, respectively. The symmetry is C_ (∞v), D_ (∞h), C_ (2v) and D_ (3h) For all molecules, the state of molecular energy level around -50 eV is mainly formed by the Np-6s orbitals and the state near -20 eV is mainly composed of Np-6p and O-2s orbitals. While the states> -11 eV consist mainly of Np-5f and O-2p orbital mixtures. At the same time, the vibration frequency and spectral data of the ground state structure of the molecule are given according to the correlation calculation, and the vibration mode of the maximum peak of the infrared spectrum is identified.