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高等学校化学研究 ›› 2013, Vol. 29 ›› Issue (2): 351-354.doi: 10.1007/s40242-013-2154-3

• Articles • 上一篇    下一篇

Theoretical Studies on Structure, Isomerization, and Stability of [Si, O, S]

LIU Ying-tao1, WANG Xin1, LIU Xiang-yu1, LI Xiao-ping2, JI Yong-qiang1   

  1. 1. Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, P. R. China;
    2. College of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, P. R. China
  • 收稿日期:2012-04-18 修回日期:2012-07-02 出版日期:2013-04-01 发布日期:2013-03-20
  • 通讯作者: LIU Ying-tao E-mail:liuyingtao2004@126.com
  • 基金资助:

    Supported by the Natural Science Foundation of Ningxia Hui Autonemous Region, China(No.NZ1105).

Theoretical Studies on Structure, Isomerization, and Stability of [Si, O, S]

LIU Ying-tao1, WANG Xin1, LIU Xiang-yu1, LI Xiao-ping2, JI Yong-qiang1   

  1. 1. Department of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, P. R. China;
    2. College of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, P. R. China
  • Received:2012-04-18 Revised:2012-07-02 Online:2013-04-01 Published:2013-03-20
  • Supported by:

    Supported by the Natural Science Foundation of Ningxia Hui Autonemous Region, China(No.NZ1105).

摘要：

The structures, energetics, and isomerization of a possible interstellar [Si, O, S] system were explored at the CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ level. On the schemaitc potential energy surface(PES), we found that silicon oxysulfide(OSiS) produced in laboratory is the global minimum. An analysis of the Wiberg bond index(WBI), bond order and the bond length, shows that silicon oxysulfide contains SiO and SiS double bonds in accordance with the results of Schn?ckel. Besides silicon oxysulfide, another interesting cyclic minimum(c-SiOS) was found to have a very high kinetic stability stabilized by the least barrier of 120.9 kJ/mol. In light of the fact that no cyclic sulfide-containing species has been detected in space, c-SiOS could be a very promising candidate. The presented results might provide useful information on detected interstellar molecules O=Si=S and c-SiOS.

关键词: Theoretical study, Structure, Schemaitc potential energy surface, Stability, [Si, O, S]

Abstract:

The structures, energetics, and isomerization of a possible interstellar [Si, O, S] system were explored at the CCSD(T)/aug-cc-pVQZ//CCSD(T)/aug-cc-pVTZ level. On the schemaitc potential energy surface(PES), we found that silicon oxysulfide(OSiS) produced in laboratory is the global minimum. An analysis of the Wiberg bond index(WBI), bond order and the bond length, shows that silicon oxysulfide contains SiO and SiS double bonds in accordance with the results of Schn?ckel. Besides silicon oxysulfide, another interesting cyclic minimum(c-SiOS) was found to have a very high kinetic stability stabilized by the least barrier of 120.9 kJ/mol. In light of the fact that no cyclic sulfide-containing species has been detected in space, c-SiOS could be a very promising candidate. The presented results might provide useful information on detected interstellar molecules O=Si=S and c-SiOS.

Key words: Theoretical study, Structure, Schemaitc potential energy surface, Stability, [Si, O, S]