摘要
采用DFT,QCISD及CCSD(T)方法对单重态和三重态的COS分子体系势能面进行了理论计算,在QCISD/6-311G(d)水平上得到4个过渡态连接的6个稳定构型.经动力学及热力学分析发现只有一个单重态线性的分子11(O—C—S)能够稳定存在.
The singlet and triplet PESs of COS were investigated by DFT, QCISD, and CCSD（T） levels. At the QCISD level of theory, it is shown that a total of six minimum isomers are connected by four transitional states. Through an analysis of thermodynamic and kinetic stabilities, there is only a linear singlet isomer ^1 1 （O-C-S） located as the global state.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第8期1641-1643,共3页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20773048和20643004)
教育部骨干教师基金
吉林省杰出青年基金资助
关键词
密度泛函理论
COS
异构体
势能面
Density functional theory
COS
Isomer
Potential energy surface （PES）
