用从头算和ABEEM/MM法研究水分子团簇增长方式  

Application of ABEEM/MM Model to Study the Way of Water Clusters’ Growth

作　　者：金彦[1] 杨忠志[1] 

机构地区：[1]辽宁师范大学物理与电子技术学院,辽宁大连116029

出　　处：《河南科技大学学报（自然科学版）》2007年第2期96-101,共6页Journal of Henan University of Science And Technology:Natural Science

基　　金：国家自然科学基金项目(20373021)

摘　　要：应用从头计算方法和ABEEM／MM模型，模拟了以单环（H2O）n（n=3-6）为片段的水分子团簇初步增长的各种可能方式，得到该系列团簇的稳定结构。总结了结合能、氢键强度、电荷分布、氢键几何参数等性质在团簇增长过程中的变化趋势。ABEEM／MM方法的几何构型优化结果、氢键几何参数与从头算方法在数值上符合较好；在氢键强度和氧原子所带电荷数的平均值方面，与从头算方法所得变化趋势完全一致。Ab initio method and ABEEM/MM model are applied to study the way of the water clusters’ growth taking single circles (H2O)n(n=3~6) as the fragment. This paper computes the various properties of the water clusters (H2O)n(n=3~6) and the parts among them in the process of their growth,such as optimized geometries,hydrogen strength,ABEEM charge distributions, hydrogen bonds’structural parameters,etc.The results of the geometry optimizations and the properties’change rules from AEBBM/MM method are fitted well to those obtained from ab initio.

关 键 词：ABEEM/MM方法 水分子团簇 氢键 

分 类 号：O641.121[理学—物理化学]