论文部分内容阅读
采用第一性原理密度泛函方法,在考虑极化函数的双数字(DND)基组水平上,对α-犤XMo12O40犦n-(X=P,Si,Ge)杂多阴离子进行了几何构型优化,得到了与X-ray晶体衍射实验结果相一致的结构参数;并在优化几何构型基础上进行了振动频率分析,首次得到了非经验计算的杂多阴离子的振动光谱,计算的频率及强度与实验结果总体上吻合得较好.对全部22个有红外活性(IR)和44个有拉曼(R)活性的频率进行了指认,并与经验方法得到的结果进行了比较,同时,对部分频率的归属加以进一步的澄清与确认.
Using the first-principles density functional theory, the geometrical structure of the heteropolyanions of α-XMo12O40 犦 n- (X = P, Si, Ge) was investigated at the DND basis set considering the polarization function Type, the structure parameters consistent with the experimental results of X-ray crystal diffraction were obtained. Based on the optimization of geometric configuration, the vibration frequency analysis was carried out. The vibration spectrum of heteropolyanion which was not calculated empirically was obtained. The calculated frequency And the intensity agree well with the experimental results as a whole.The frequency of all 22 IR and 44 Raman activities was identified and compared with the results obtained from empirical methods , Attribution of some of the frequencies to be further clarified and confirmed.