高等学校化学学报

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (11): 1026.

• 研究论文 • 上一篇    下一篇

星际炔氰分子电子结构和分子振动的理论研究

于建国1, 郑世钧2, 汤定华3   

  1. 1. 北京师范大学化学系;
    2. 河北师范学院化学系;
    3. 天津师范大学化学系
  • 收稿日期:1985-07-08 出版日期:1986-11-24 发布日期:1986-11-24

Theoretical Studies of the Electronic Structure and Molecular Vibration on Interstellar Cyanopolylacetylenes

Yu Jianguo1, Zheng Shijun2, Tang Dinghua3   

  1. 1. Dept.of Chemistry, Beijing Normal University, Beijing;
    2. Dept. of Chemistry, Hobei Normal College, Shijiazhuang;
    3. Dept.of Chemistry, Tianjin Normal University, Tianjin
  • Received:1985-07-08 Online:1986-11-24 Published:1986-11-24

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摘要： 用MINDO/3法计算了星际炔氰分子(HC2nCN,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ET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。

Abstract: The interstallar cyahopolyacetylenc(HC2nCN,n=0,1...,5)have been studied theoretically by means of MINDO/3 method.The linear relationships between HOMO,LUMOand total electronic energies ETwith n in cyanopolyacetylenes are found.On the linear relationships of these frontier orbitals,the larger the n,the higher the HOMOs' and the lower the LUMOs' in cyanopolyacetylenes.In consequence,the system is more unstable.On the calculated vibrational frequencies and the analysis of the mode of vibration,the existence of some characteristic vibrations such as H-Cstretch vibration about 3820 cm-1 and H-C-Cbent vibration about 800 cm-1 is predicted for cyanopolyacetylenes except HCN.

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