摘要
采用量子化学的MP2,B3LYP,HF计算方法在6311++G水平上,对草酸可能存在的13种构型进行完全放开的全几何优化及振动频率分析,得到8种稳定构型和5种内转动过渡态构型.并对最稳定构型Ⅰ在MP2/6311++G水平上作了NBO和MO分析,讨论了C-C键对草酸稳定性的影响以及草酸的结构与性质之间的关系.
The optimization and frequency analysis of thirteen possible structures of oxalic acid are calculated by using ab initio MP2,density functional method (B3LYP) and SCF-HF with 6-311++G^(**) basis set.The results show that oxalic acid has eight local minima and five transition states of internal rotation configurations. Accordingly,the most stable isomer Ⅰ is analysed with MO and NBO by using MP2/6-311++G^(**) method.The effect of C-C bond on stability of oxalic acid is discussed, and the relationship between forms and characteristics of oxalic acid is also reported.
出处
《西北师范大学学报（自然科学版）》
CAS
2005年第3期58-62,共5页
Journal of Northwest Normal University(Natural Science)
基金
西北师范大学青年基金资助课题(NWNU-QN-200108)
关键词
草酸
从头算
几何构型
MO分析
NBO分析
oxalic acid
ab initio calculation method
geometric configuration
MO analysis
NBO analysis
