应用ABEEM／MM力场模型研究水分子团簇(H2O)n(n=7～35)的性质  

Application of ABEEM/MM model to study the properties of the water clusters(H_2O)_n(n=7～35)

作　　者：杨忠志[1] 钱萍[1] 赵东霞[1] 

机构地区：[1]辽宁师范大学化学化工学院,辽宁大连116029

出　　处：《分子科学学报》2008年第2期107-126,共20页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(20633050,20373021)

摘　　要：应用ABEEM/MM模型研究和计算了水分子团簇(H2O)n(n=7～35)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、团簇的递增结合能等,并描述了六聚水区域中所反映的从二维结构(从二聚水到五聚水)到三维结构(n>6的水分子团簇)的过渡,又进一步地预测了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.以上研究不仅系统研究和分析了水团簇的各种性质,而且对比Abini-tio研究和实验结果,进一步验证了ABEEM/MM模型的合理性以及参数的正确性和可转移性.ABEEM/MM model has been applied to compute the various properties characterizing the larger water clusters （H2O）n （ n = 7～35） such as optimized geometries, the hydrogen bonds number, cluster binding energies, stabilities, ABEEM charge distributions, dipole moments, structural parameters, the average hydrogen bonds number and strength, the incremental cluster binding energies, et al., and to describe the transition reflected by the hexamer region from two-dimensional （from dimer to pentamer） to three-dimensional structures （for clusters larger than the hexamer）,and then to predict 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. The above study provide the reliable evidence for testing the correctness of our ABEEM/MM model and the reasonableness of the parameters.

关 键 词：水分子团簇 原子-键电负性均衡方法 ABEEM/MM模型 分子力场 Ab initio研究 

分 类 号：O641[理学—物理化学]