采用HF/3-21G·方法对丙酮分子团簇体系(CH3COCH3)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.
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