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

NC3O分子体系的异构化及其结构和性能的理论研究

赵莹, 孙家锺, 黄旭日   

  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
  • 收稿日期:2008-09-02 修回日期:1900-01-01 出版日期:2008-12-10 发布日期:2008-12-10
  • 通讯作者: 黄旭日

Theoretical Studies on NC3O Isomerization and Its Structures and Properties

ZHAO Ying, SUN Chia-Chung, HUANG Xu-Ri*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2008-09-02 Revised:1900-01-01 Online:2008-12-10 Published:2008-12-10
  • Contact: HUANG Xu-Ri

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摘要： 采用 DFT, QCISD 及 CCSD(T)方法, 对 NC3O 分子体系的异构化进行了系统的研究, 得到了5个稳定的异构体, 其中包括4个链状异构体和1个带有支链的平面结构异构体. 这5个稳定异构体都具有较高的动力学和热力学稳定性.

关键词: NC3O, 势能面, 异构体, 结构

Abstract: In this paper, DFT, QCISD and CCSD(T) quantum chemistry methods were used to investigate the isomerization of NC3O species. Five isomers were located including four chainlike species and one branched-chain species. They all possess considerable kinetic and thermodynamic stabilities. The results may provide a theoretical clue for the structures and properties related to interstellar molecules.

Key words: NC3O, Potential energy surface(PES), Isomer, Structure

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