预测[Si,C,S]^+和[Si,C,S]^-体系的稳定异构体

Forecasting the Stable Isomers of [Si, C, S]^+ and [Si, C, S]^- Systems

采用DFT,QCISD及CCSD(T)方法分别对二重态的[Si,C,S]+和[Si,C,S]-体系势能面进行理论计算,用QCISD/6-311+G(d)方法,在[Si,C,S]+和[Si,C,S]-体系中,我们分别得到了2个过渡态连接的3个稳定体和2个过渡态连接的4个稳定体,经热力学及动力学分析发现,[Si,C,S]+体系只有二重态线性的离子[Si—C—S]+可能稳定存在,而[Si,C,S]-体系有二重态线性的离子[Si—C—S]-和三元环c-[SiCS]-可能稳定存在.

The doublet potential energy surfaces of [Si, C, S]^＋ and [Si, C, S]^- systems were investigated by the DFT, QCISD, and CCSD（T） methods. At the QCISD/6-311＋G（d） level, it is shown that a total of 3 minimum isomers are connected by 2 transitional states and 4 minimum isomers are connected by 2 transitional states for [Si, C, S]^＋ and [Si, C, S]^- systems, respectively. Through an analysis of thermodynamic and kinetic stabilities, there is a linear doublet isomer [Si--C--S]^＋ located as the stable isomer in [Si, C, S]^＋ system. In doublet [Si, C, S]^- system, two stable isomers are located, which are a linear [Si-C-S]^- and a three-membered ring form c-[SiCS]^-.