摘要
在B3LYP/6-311G(d)水平上对可能的星际分子C3S+的各种异构体进行了理论计算研究,得到其几何构型、红外光谱和精确能量以利于实验室和星际观测,讨论了其星际含义,并与其中性分子C3S做了比较.结果表明:C3S+有3个稳定的异构体,包括线形、三元环和四元环几何构型.按热力学稳定的异构体依次是直线型具有C∞v对称性的CCCS+(1),其次是具有CC桥键四元环构型的cC3S+(2),能量最高是三元环构型具有CC环外键的C-cCCS+(3),
The structures,energetics and vibrational frequencies of various C_3S^+ isomers are investigated by means of the B3LYP/6-311G(d) method,it is shown that three isomers are obtained with all real frequencies as local minima.The global minima is a linear isomer CCCS^+1 followed by a four-membered ring formed cC_3S^+2 with a CC cross bonding.The highest isomer C-cCCS^+3 has a three-membered cyclic CCS with a CC exocyclic bonding.
出处
《分子科学学报》
CAS
CSCD
2003年第4期249-252,共4页
Journal of Molecular Science
基金
国家自然科学基金资助项目(19574021)
