论文部分内容阅读
以半经验的势能函数描述H_2O-H_2O之间和Sr~(2+)-H_2O间的相互作用,采用杂合型全局优化法(fast hybrid global optimiza- tion algorithm,FHGOA)搜索Sr~(2+)(H_2O)_n(n=1-30)团簇的最优结构。结果表明：当n=1-8时,团簇为n_1+0结构,其中,在n_1=5-7时,优化出的团簇结构与实验结果相吻合；当n=9-19时,团簇结构为8+n_2结构；当n=20-30,团簇结构为9+ n_2结构。根据实验结果推断：在Sr~(2+)水溶液中,Sr~(2+)的水化数为9,此结果和MC模拟的结果是一致的。
The interaction between H_2O-H_2O and Sr ~ (2 +) - H_2O was described by a semi-empirical potential energy function. The fast hybrid global optimization algorithm (FHGOA) was used to search Sr ~ (2+ ) (H_2O) _n (n = 1-30) clusters. The results show that when n = 1-8, the n1 +0 cluster structure, which n1 = 5-7, the optimized cluster structure and experimental results coincide; when n = 9-19, the group The cluster structure is 8 + n 2 structure; when n = 20-30, the cluster structure is 9 + n 2 structure. According to the experimental results, we conclude that the hydration number of Sr2 + in Sr2 + aqueous solution is 9, which is consistent with the result of MC simulation.