摘要
用量子化学从头算分子轨道理论的G2MP2方法对类卡宾CF3Li进行了研究,优化得到了4种不同的平衡构型及其相互转化的过渡态结构.分别给出了几何构型参数、构型的对称性、偶极矩、各构型的总能量以及前线分子轨道能,并对过渡态进行了振动频率分析计算,确定它们均只有唯一的虚振动模式,对各个构型的特点和稳定性进行了分析,并对该类卡宾的化学性质进行了讨论.
Using ab initio theory, four possible geometric configurations of CF3Li and four transition states between them are optimized at G2MP2 lever, especially the transition states of isomerization are also found in the potential energy surface. Vibration frequence calculation is completed to verify all the configurations. The characteristics of the different geometric configurations are discussed by means of structure analysis, population analysis, frontier orbital energy and dipole moment.
出处
《西北师范大学学报（自然科学版）》
CAS
2005年第5期47-51,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-2001-08)
关键词
类卡宾
几何构型
从头算
异构化
Carbenoid
geometric configuration
abinitio
isomerization
