高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

预测[C,O,S]体系的稳定异构体

周中军, 刘慧玲, 黄旭日, 孙家锺   

  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 130021
  • 收稿日期:2007-08-30 修回日期:1900-01-01 出版日期:2008-08-10 发布日期:2008-08-10
  • 通讯作者: 黄旭日

Forecasting for the Stable Isomers of [C,O,S] System

ZHOU Zhong-Jun, LIU Hui-Ling, HUANG Xu-Ri*, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China
  • Received:2007-08-30 Revised:1900-01-01 Online:2008-08-10 Published:2008-08-10
  • Contact: HUANG Xu-Ri

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被引次数

5

摘要： 采用 DFT, QCISD及CCSD(T)方法对单重态和三重态的COS分子体系势能面进行了理论计算, 在 QCISD/6-311G(d) 水平上得到4个过渡态连接的6个稳定构型. 经动力学及热力学分析发现只有一个单重态线性的分子11(O—C—S) 能够稳定存在.

关键词: 密度泛函理论, COS, 异构体, 势能面

Abstract: The singlet and triplet PESs of COS were investigated by DFT, QCISD, and CCSD(T) levels. At the QCISD level of theory, it is shown that a total of six minimum isomers are connected by four transitional states. Through an analysis of thermodynamic and kinetic stabilities, there is only a linear singlet isomer 11(O—C—S) located as the global state.

Key words: Density functional theory, COS, Isomer, Potential energy surface(PES)

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