High levd ab initio calculations have been carried out to explore the potential energy surfaces of interstellar molecule HC4N.At the MP2/cc-pVTZ level of theory,23 singht isomers with different conformations such as linear,branched,three-membered ring,four-membered ring and five-membered ring,as well as 21 interconversion transition states connecting these isomers were identified.More accurate energies were obtained at the CCSD(T)/cc-pVTZ and G3(MP2) level of thecry.There were five dynamic and kinetic stable isomers of HC4 Nmolecule obtained after analysis and discussion,three were three-membered ring structure named R31 R32 and R35,one linear structure namedCl and one branched structure named B1,respectively.%本文采用高精度的从头算方法计算了星际分子HC4N的电子结构和势能面.使用MP2/cc-pVTZ方法进行构象优化,共获得23个稳定单重态构型和21个过渡态.其中稳定结构包含线性构型,氢支链构型,以及含三元环,四元环和五元环的构型.进一步的精确单点能量计算在CCSD (T)/cc-pVTZ方法下进行,并采用G3(MP2)方法对比.通过结果分析得到HC4N单重态的5个热力学和动力学都比较稳定的的构型,分别为3个三元环结构R31,R32,R35,一个链状构型C1和一个氢支链构型B1.
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