摘要
采用DFT,QCISD及CCSD(T)方法,对NC3O分子体系的异构化进行了系统的研究,得到了5个稳定的异构体,其中包括4个链状异构体和1个带有支链的平面结构异构体.这5个稳定异构体都具有较高的动力学和热力学稳定性.
In this paper,DFT,QCISD and CCSD（T）quantum chemistry methods were used to investigate the isomerization of NC3O species.Five isomers were located including four chainlike species and one branched-chain species.They all possess considerable kinetic and thermodynamic stabilities.The results may provide a theoretical clue for the structures and properties related to interstellar molecules.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第12期2457-2461,共5页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20773048)资助
关键词
NC3O
势能面
异构体
结构
NC3O
Potential energy surface（PES）
Isomer
Structure
