物理化学学报 >> 2006, Vol. 22 >> Issue (05): 561 -568 .doi: 10.3866/PKU.WHXB20060510

研究论文 上一篇    下一篇

应用ABEEM/MM模型研究水分子团簇(H2O)n (n=11~16)的性质

钱萍;杨忠志   

  1. 辽宁师范大学化学化工学院, 辽宁大连 116029
  • 收稿日期:2005-10-28 修回日期:2005-12-09 发布日期:2006-04-28
  • 通讯作者: 杨忠志 E-mail:zzyang@lnnu.edu.cn

Application of ABEEM/MM Model to Study the Properties of the Water Clusters (H2O)n(n=11~16)

QIAN Ping;YANG Zhong-Zhi   

  1. Liaoning Normal University, Faculty of Chemistry and Chemical Engineering, Dalian 116029, P. R. China
  • Received:2005-10-28 Revised:2005-12-09 Published:2006-04-28
  • Contact: YANG, Zhong-Zhi E-mail:zzyang@lnnu.edu.cn

摘要: 应用ABEEM/MM 模型计算了较大的水分子团簇(H2O)n (n=11~16)的各种性质,如:优化的几何构型, 氢键个数, 结合能, 稳定性, ABEEM 电荷分布, 偶极矩, 以及结构参数、平均氢键个数和强度, 增加的团簇结合能等.结果表明,从立方体结构到笼状结构的过渡出现在n=12的水分子团簇中,随着类似于笼状结构特点的不断增强,五元环的富集程度有所增加.

关键词: ABEEM/MM 模型, 原子鄄键电负性均衡方法, 分子力场, 水分子团簇

Abstract: ABEEM/MM model has been applied to compute various properties characterizing the larger water clusters (H2O)n (n=11~16), such as optimized geometries, the hydrogen bond number, cluster binding energies, stabilities,ABEEMcharge distributions, dipole moments, structural parameters, the average hydrogen bond number and strength, the incremental cluster binding energies. The results indicate that the transition from cubes to cages occurs for (H2O)n at n=12, and that the abundance of pentamers increases with increasing cagelike character.

Key words: ABEEM/MMmodel, The atom-bond electronegativity equalization