The ABEEM/MM Simulations Of Aluminum (Ⅲ) Cation Water Systems

In this paper, a high level ab initio method has been employed to study the aluminumionic clusters Al³⁺-H₂O_n（n=1⁶） at the MP2/6-31++G（d,p） level. With BSSE correction at theMP2/6-311++G（2d,2p） level,the energies has been exactly alculated. In terms of atom-bondelectronegatibity equalization fluctuating charge mode （ABEEM/MM）, the paramerers ofAl³⁺-H₂O was determined. The parameters were used the study of aluminum （Ⅲ） cation waterclusters Al³⁺-H₂On（n=1-6）,including binding-energies and successive binding-energies.Theresults are well consistentted with ab initio.In terms of atom-bond electronegatibity equalization fluctuating charge molecular forcefield（ABEEM/MM）, we build metal ion water model.The model is used to metal ion watermodel.Then,the parameters are sure of the interaction potentials,calculating thestructures.When n adds to6from1,the bond also is rising more and more.This is because n isincreasing, Al³⁺ is weaken with every water-molecule interaction one another The totalbinding energy manifolds,but the successive binding energy reduces.The results are wellconsistentted with ab initio.The paper supply certain value for other research.