摘要
应用高水平的量子化学方法MP2/6-311++G(2d,2p)//B3LYP/6-31++G(d,p),对气相中的[Zn(H2O)n]2+(n=1～9)团簇进行研究,优化几何构型,计算了其最稳定构象的结合能及振动频率.结果表明,当n=1～6时,离子与第一水合层中氧原子的平均距离RZn-O逐渐变长;而当n=6～9时,RZn-O却逐渐变小.同时,随着配位水分子数的增加,连续结合能逐渐减小,Zn2+及第一水合层中氢原子上的正电荷逐渐减小,而第一水合层氧原子上的负电荷变化不大,表明水合分子的电荷极化主要表现为从Zn2+到H原子的电荷转移.
The hydrated clusters of [Zn（H2O）n]2＋（n=1-9） in gas phase were investigated by a high level quantum chemical method,MP2/6-311＋＋G（2d,2p）//B3LYP/6-31＋＋G（d,p）.The geometries for the clusters were optimized to obtain the lowest-energy structures,of which the binding energies and vibrational frequencies were then calculated.The results show that when n=1-6,the distance between the zinc and the oxygen atom in the first hydration shell,RZn-O,is enlarged gradually,while n=7-9,the RZn-O is shortened gradually.As the coordination number of water increased gradually,the successive binding energy,the charges of Zn2＋ and the hydrogen atoms of the first hydration layer decrease gradually,while the negative charges on the oxygen atoms of the first layer do not change evidently.This indicates that the positive charges of zinc cation mainly transfer to the H atoms of water molecules.
出处
《辽宁师范大学学报（自然科学版）》
CAS
2012年第1期83-87,共5页
Journal of Liaoning Normal University:Natural Science Edition
基金
国家自然科学基金项目(21133005
20703022
21011120087)
关键词
锌离子水合团簇
量子化学计算
结合能
振动频率
电荷分布
hydrated clusters of Zn^2＋
quantum chemical calculation
binding energy
vibrational fre-quency
charge distribution
