采用密度泛函理论研究了气相环状碲团簇Ten(n=3-12)的拉曼光谱.使用B3LYP方法,四种Dunning相关一致性基组(包括三ζ函数cc-p VTZ-PP,aug-cc-p VTZ-PP,sdb-cc-p VTZ以及sdbaug-cc-p VTZ基组)进行了计算.以Te12为例,基组是否包含弥散函数(aug)所造成的最大拉曼活性值差异仅为5.57和5.844/amu,相应的振动波数差异仅为0.34和0.27 cm-1,因此弥散函数对环状碲团簇的拉曼计算是无关紧要的.以采取aug-cc-p VTZ-PP基组计算Te7为例,振动波数与文献已有值之差最小仅为0.16 cm-1,计算结果与文献已有值符合得很好.各团簇的拉曼光谱图表现出不同的谱线轮廓,可以作为环状碲团簇相互间区分鉴别的有力依据. The Raman spectra of the ring-shaped tellurium clusters Ten (n = 3-12) have been investigated by using density functional theory (DFT). Using the B3LYP method, four Dunning- aug-cc-p VTZ-PP, sdb-cc-p VTZ, and sdbaug-cc-p VTZ basis sets.) For Te12, for example, does the base set contain the maximum Raman activity due to the dispersion function The difference between the values ​​is only 5.57 and 5.844 / amu, the corresponding difference between the wave numbers is only 0.34 and 0.27 cm-1, so the dispersion function is irrelevant to the Raman calculation of the ring- The calculation of Te7 in p VTZ-PP basis set is as an example, the difference between the vibration wave number and the existing value in the literature is only 0.16 cm-1, and the calculated results are in good agreement with the existing values ​​in the literature. The Raman spectra of each cluster show Different spectral line profiles can be used as a powerful basis for distinguishing ring-shaped tellurium clusters from each other.