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

作　　者：周中军[1] 刘慧玲[1] 黄旭日[1] 孙家锺[1] 

机构地区：[1]吉林大学理论化学研究所理论化学计算国家重点实验室,长春130023

出　　处：《化学学报》2008年第14期1637-1640,共4页Acta Chimica Sinica

基　　金：国家自然科学基金(Nos.20643004;20773048);教育部骨干教师基金;吉林省杰出青年基金资助项目

摘　　要：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]^-.

关 键 词：理论研究 [Si C S]^+ [Si C S]^-异构体 势能面 

分 类 号：O641.1[理学—物理化学]