用MINDO/3法计算了星际炔氰分子(HC_(2n)CN,n=0,1,…,5)的电子结构和振动频率;得出了炔氰分子的HOMO、LUMO、电子总能量E_T与n之间的线性关系。炔氰分子n愈大,HOMO愈高,LUMO愈低,体系愈不稳定。由计算的振动频率和对振动模式的分析可知,在炔氰分子中(HCN除外),应有频率约为3820cm~(-1)的H—C伸缩振动和800cm~(-1)的H—C—C弯曲振动这样的特征振动。 The electronic structures and vibrational frequencies of intercalation alkyne alkyne (HC_ (2n) CN, n = 0, 1, ..., 5) were calculated by MINDO / 3 method and the HOMO, LUMO and the total electron energies E_T Linear relationship with n. The greater the alkyne molecule n, the higher the HOMO, the lower the LUMO and the more unstable the system. From the calculated vibrational frequencies and the analysis of the vibrational modes, we can see that in the alkyne molecules (except HCN), there should be H-C stretching vibration with a frequency of about 3820cm -1 and H-C stretching vibration with 800cm -1, C-C bending vibration such characteristic vibration.