丙酮分子团簇结构的量子化学从头计算研究

ab Initio Study on the Configuration of Acetone Cluster

摘要: 采用HF/ 3 2 1G 方法对丙酮分子团簇体系 (CH3 COCH3 ) n(n =2— 5 )进行了全优化 .用密度泛函B3LYP/ 6 31+G 方法计算了各个体系的总能量 .通过计算不同体系的振动频率 ,确定得到的结构是否对应于体系的稳定构型 .对计算结果进行了分析和讨论 ,结果表明 ,环形结构较线形结构更为稳定 . The acetone clusters are studied by ab initio calculations. HF/3-21G * method is used to optimize the configurations for all kinds of systems. B3LYP/6-31+G ** method is adopted to calculate the total energy of the systems. We also calculate the vibration frequencies in order to investigate whether the system correspondes to stable geometries. All results show that ring structure is more stable than linear structure for the acetone clusters of (CH 3COCH 3) n(n=2, 3, 4, 5).

Abstract: The acetone clusters are studied by ab initio calculations. HF/3-21G * method is used to optimize the configurations for all kinds of systems. B3LYP/6-31+G ** method is adopted to calculate the total energy of the systems. We also calculate the vibration frequencies in order to investigate whether the system correspondes to stable geometries. All results show that ring structure is more stable than linear structure for the acetone clusters of (CH 3COCH 3) n(n=2, 3, 4, 5).