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中文摘要：
金属离子与水分子的相互作用机理,对理解含金属离子生物分子的结构和功能具有指导意义.以M（H2O）1～4（M=Li^＋,Na^＋,Be^2＋和Mg^2＋）为模型分子,基于分子中单电子受到的作用势,绘制了各个体系的分子形貌.结果表明：在内禀特征轮廓上,电子密度最大值出现在氧原子附近,而最小值出现在金属离子附近.计算了各个体系金属离子和氧原子之间,化学键键心处的PAEM值以及电子密度临界点的电子密度.为了分析水分子与金属离子结合的强弱程度,计算了各体系的连续结合能.结果显示,键心处PAEM值和连续结合能具有线性关系.对讨论金属离子与其他分子之间的相互作用,有参考价值.
英文摘要：
The interaction mechanism between metal ions and water molecules is helpful for the understanding of the structures and functions of bio-molecules containing metal ions.We drew the molecular faces of M（H2O）1～4（M=Li^＋,Na^＋,Be^2＋和Mg^2＋）based on the Potential Acting on an Electron in a Molecule,PAEM.The electron density has the maximum around the oxygen atom while the minimum around the metal ions on the molecular intrinsic characteristic contour of all the model molecules.Then,we obtained the absolute of the PAEM at the bond center,Dpb,between the metal ion and oxygen atom.At the same time,we obtained electron density at the critical point between them.We also calculated sequential binding energies which can be used to characterize the strength of interaction between the metal ion and the water molecule.It can be found that the Dpbs are in good correlation with their respective binding energies.This paper may be valuable for study on interactions between metal ions and other molecules.
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