(H_(2)O)n,(H_(2)O)n^(-),H(H_(2)O)n^(+)(n=1-6)电子结构的理论研究  

Theoretical Study on the Electronic Structure of (H_(2)O)n,(H_(2)O)n^(-),H(H_(2)O)n^(+)(n=1-6)

作　　者：郭绍福[1] 赵春红[1] 李晓艳[2] 孙政[2,3] GUO Shaofu;ZHAO Chunhong;LI Xiaoyan;SUN Zheng(Huihua Colleger Hebei Normal University,Hebei shjiazhuang 050091,China;College of Chemistry and Materials Science,Hebei Normal University,Hebei Shijiazhuang 050024,China;Department of Chemistry,Tangshan Normal University,Hebei Thangshan 063000,China)

机构地区：[1]河北师范大学汇华学院,河北石家庄050091 [2]河北师范大学化学与材料科学学院,河北石家庄050024 [3]唐山师范学院化学系,河北唐山063000

出　　处：《河北师范大学学报（自然科学版）》2022年第5期474-481,共8页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(21973027);河北省研究生示范课程(KCJSX2021043)。

摘　　要：在MP2/6311++G(3df,3pd)水平上对(H_(2)O)n,(H_(2)O)n^(-),H(H_(2)O)n^(+)(n=1-6)团簇进行了理论研究.研究结果表明,水团簇分子随着n的增大构型复杂程度增大;中性团簇(H_(2)O)n随着n的增大氢键的强度增加;阴离子团簇(H_(2)O)n^(-)随着n的增大氢键的平均键长先减小后增大又减小;质子化团簇H(H_(2)O)n^(+)中在n≥3时存在着H_(3)O^(+)单元,随着团簇的增大,水分子的引入对H_(3)O^(+)单元起着稳定作用,并随着n的增大体系中氢键平均键长逐渐增大,同时电荷分布更加分散.研究发现,对于(H_(2)O)n,(H_(2)O)n^(-),H(H_(2)O)n^(+)(n=2-6)脱去1分子水所需能量按质子化团簇、阴离子团簇、中性团簇的顺序依次减弱.The clusters of (H_(2)O)n,(H_(2)O)n^(-),H(H_(2)O)n^(+)(n=1-6)were studied at MP2/6-311++G(3df,3pd)level.The results show that the configuration complexity of water cluster molecules increases with the increase of n.For neutral clusters(H_(2)O)_(n),the strength of hydrogen bond increases with the in crease of n.For anionic clusters(H_(2)O)n^(-),the average bond lengths of hydrogen bonds first decrease.then increase,and then decrease with the increase of n.For protonated clusters H(H_(2)O)n^(+),there exists H_(3)O^(+)units with n≥3,with the increase of the cluster size,the introduction of water molecules plays a stable role on the H,O^(+) unit,and with the increase of n,the average hydrogen bond lengths increase,and the charge distribution becomes more dispersed.F urther more,detachment energy of one water molecule from the cluster decreases in the sequence of protonated cluster,anionic cluster,neutral cluster.

关 键 词：水簇 电子密度拓扑分析 氢键 电子定域函数 

分 类 号：O641.1[理学—物理化学]