原子与分子物理学报, 2005, 22 (4): 585, 网络出版: 2006-07-20
丙酮分子团簇(CH3COCH3)n(n=6,7)的稳定构型
The stable structures of acetone molecule clusters (CH3COCH3)n(n=6,7)
摘要
用密度泛函(DFT)理论方法研究了丙酮分子团簇(CH3COCH3)n(n=6,7)的稳定构型及与各构型相应的能量.根据稳定构型的稳定性顺序推测了丙酮分子团簇结构的增长趋势.
Abstract
The stable configurations and the corresponding energies of acetone clusters (CH3COCH3)n(n=6,7) are explored by means of density functional theory (DFT) quantum chemical calculations.Based on the stable order of the serial geometric structure,we infer the growing trend of the acetone molecule clusters.
许雪松, 胡湛, 金明星, 刘航, 丁大军. 丙酮分子团簇(CH3COCH3)n(n=6,7)的稳定构型[J]. 原子与分子物理学报, 2005, 22(4): 585. 许雪松, 胡湛, 金明星, 刘航, 丁大军. The stable structures of acetone molecule clusters (CH3COCH3)n(n=6,7)[J]. Journal of Atomic and Molecular Physics, 2005, 22(4): 585.
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