CAJ | 학술논문

运用密度泛函理论(DFT)的B3LYP方法，优化了NpO，NpO2，NpO3和Np2O3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，NpO2，NpO3和Np2O3的自旋多重度分别为6，2，2和9，对称性分别为C∞v，D∞h，C2v和D3h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。
운용밀도범함이론(DFT)적B3LYP방법，우화료NpO，NpO2，NpO3화Np2O3분자적궤하구형，분석료전자종Np도O적전이정황。결과표명：NpO，NpO2，NpO3화Np2O3적자선다중도분별위6，2，2화9，대칭성분별위C∞v，D∞h，C2v화D3h시상응분자처우은정결구；대소유분자이언，분자능급재-50 eV좌우적태주요유Np-6s궤도형성，재-20 eV부근적태주요유Np-6p화O-2s궤도혼합조성，이대우-11 eV적태주요유Np-5f화O-2p궤도혼합조성。동시，근거상관계산급출료분자기태결구적진동빈솔화광보수거，병대홍외광보최대봉치적진동모식진행료지인。
The NpO, NpO2, NpO3 and Np2O3 molecules geometric configurations have been optimized by using the B3LYP method of density functional theory (DFT), and the information of the electron transfers from Np to O atoms has also been analyzed. The results show that NpO, NpO2, NpO3 and Np2O3 molecules stay in the stable structure when their spin multiplicities are 6, 2, 2 and 9, and symmetries are C∞v, D∞h, C2v and D3h, respectively; For all molecules, molecular orbitals were formed from Np-6s orbital when energy near-50 eV, formed from Np-6p mixture with O-2s orbitals when the energy near-20 eV, and formed from Np-5f mixture with O-2p orbitals when the energy greater than-11 eV. Meanwhile, the vibrational frequencies and spectral data of the ground state structure have been given. We also identified vibrational modes corresponding to the maximal peaks of infrared spectrum.