【摘要】 用 B3LYP/ 6 -31 1 + + 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 C2 h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 .更多还原

【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 C 2h 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.更多还原