高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (2): 313.

• 研究论文 • 上一篇    下一篇

SiCS分子结构及其稳定性的理论研究

陈广慧1,2, 黄旭日1, 孙家锺1   

  1. 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;
    2. 牡丹江师范学院化学系, 牡丹江 157012
  • 收稿日期:2003-10-13 出版日期:2004-02-24 发布日期:2004-02-24
  • 通讯作者: 黄旭日(1962年出生),男,博士,教授,博士生导师,从事理论化学多体研究.E-mail;jlucgh@sohu.com E-mail:jlucgh@sohu.com
  • 基金资助:

    国家自然科学基金(批准号;29892168,20073014和20103003)资助.

Theoretical Study on Structures and Stabilities of Molecule SiCS

CHEN Guang-Hui1,2, HUANG Xu-Ri1, SUN Chia-Chung1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, Mudanjiang Normal College, Mudanjiang 157012, China
  • Received:2003-10-13 Online:2004-02-24 Published:2004-02-24

PDF (PC)

被引次数

17

摘要： 采用DFT,QCISD及CCSD(T)方法对单重态、三重态SiCS的分子体系势能面进行理论计算,在QCISD/6-311G(d)水平上得到由3个过渡态连接的5个稳定构型.经动力学及热力学分析均是稳定的三重态线型分子SiCS(31)、单重态线型分子SiCS(11)以及单重态的环状分子cSiCS(12).

关键词: B3LYP, SiCS, 异构体, 势能面, 结构

Abstract: The singlet and triplet PESs of SiCS were investigated by the DFT, QCISD and CCSD(T) levels. At the QCISD level, it is shown that total five minimum isomers are connected by 3 transitional states. The global minima is a linear triplet isomer SiCS 31 followed by a second low-lying singlet linear SiCS(11) and a cyclic isomer cSiCS(12).

Key words: B3LYP, SiCS, Isomers, Potential surface, Structure

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