单笼形水分子簇中心水分子对类型关系  

Relationship between types of central water molecule pairs in single cage water cluster

作　　者：胡晓敏 余雨田 陈思宇 雷鸣[1] 蒲敏[1] 杨作银[1] HU Xiao-min;YU Yu-tian;CHEN Si-yu;LEI Ming;PU Min;YANG Zuo-yin(School of Science,Beijing University of Chemical Technology,Beijing 100029,China)

机构地区：[1]北京化工大学理学院,北京100029

出　　处：《分子科学学报》2020年第1期30-34,I0003,共6页Journal of Molecular Science

基　　金：国家自然科学基金资助项目(21672018).

摘　　要：随机产生单笼形水分子簇(H2O)n(n=8~36),经分类统计后发现,在笼形水分子簇中,其1221,1212,2121和2112四类氢键的个数与水分子和氢键总数之间有定量关系,且1212类氢键的个数与2121类的氢键始终相等.如果笼形水分子簇中某一类氢键数已知,则它的其余三类氢键的个数也随即确定.Single cage water clusters(H2O)n(n=8~36)were randomly generated.According to the classification and statistics,it is found that there are quantitative relationships among the number of hydrogen bonds of 1221,1212,2121 and 2112 and the total number of water molecules and the total number of hydrogen bonds in water molecules cluster,and the number of 1212 hydrogen bonds is always equal to the 2121 hydrogen bonds.If the number of hydrogen bonds in a cluster of water molecules clusters is known,then the number of the remaining three types hydrogen bonds is also fixed.

关 键 词：笼形水分子簇异构体 中心水分子对 近邻水分子 氢键网络类型 氢键类型关系 

分 类 号：O641[理学—物理化学]