share
Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (14): 1637-1640. Previous Articles Next Articles
周中军 刘慧玲 黄旭日* 孙家锺
投稿日期:
修回日期:
发布日期:
通讯作者:
ZHOU, Zhong-Jun LIU, Hui-Ling HUANG, Xu-Ri* SUN, Chia-Chung
Received:
Revised:
Published:
Contact:
Share
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]-
Key words: theoretical study, [Si, C, S]+, [Si, C, S]-, isomer, potential energy surface
Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks