高等学校化学学报

高等学校化学学报 ›› 2003, Vol. 24 ›› Issue (1): 113.

• 论文 • 上一篇    下一篇

(NO)2+复合物阳离子的结构和性质研究

孙立祥1, 步宇翔1,2,3, 陈志达3   

  1. 1. 曲阜师范大学化学系, 曲阜 273165;
    2. 山东大学理论化学研究所, 济南 250100;
    3. 北京大学稀土化学及应用国家重点实验室, 北京 100871
  • 收稿日期:2001-12-25 出版日期:2003-01-24 发布日期:2003-01-24
  • 通讯作者: 步宇翔(1962年生),男,教授,博士,博士生导师,从事电荷转移及荷移致分子功能性机制及调控研究.E-mail:byx@sdu.edu.cn E-mail:byx@sdu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:29973022);教育部骨干教师计划项目;国家重点实验室高级访问学者课题资助

Theoretical Studies on Structures and Properties of (NO)2+ Complex Cation

SUN Li-Xiang1, BU Yu-Xiang1,2,3, CHEN Zhi-Da3   

  1. 1. Department of Chemistry, Qufu Normal University , Qufu 273165, China;
    2. Insitute of Theoretical Chemistry, Shandong University, Jinan 250100, China;
    3. State Key Lab. of Rare-earth Materials and Its Application, Peking University, Beijing 100871, China
  • Received:2001-12-25 Online:2003-01-24 Published:2003-01-24

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摘要： 用B3LYP/6-311++G**方法对NO二聚体阳离子(NO)2+进行了研究.几何优化并结合振动分析表明,该复合物存在5种可能的稳定构型.能量最低的是N-N相连的反式异构体,具有C2h对称性.分析了各稳定构型的相对稳定性及成键特征.建立了态态相关并给出异构化过渡态,分析了各构型之间转化的途径.

关键词: NO二聚体阳离子, 密度泛函理论计算, 过渡态

Abstract: The NO dimer cation, (NO)2+, has been studied by using density functional theory. The geometries and the harmonic vibrational frequency of (NO)2+ have been calculated at B3LYP/ 6-311++G* level. The results indicate that there are five stable doublet states. The ground state is determined to be the trans isomer with N-N bond linkage, which has C2h symmetry. The relative stability of all stable geometric structures has been analyzed. The state-state correlation and the isomerization mechanism are predicted by searching the transition states and using the same methods.

Key words: NO dimer cation, Density function theory, Transition state

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