杂合型全局优化法优化Sr^(2+)(H_2O)_n团簇  

Global geometry optimization of Sr^(2+)(H_2O)_n cluster using a fast hybrid global optimization algorithm

作　　者：曹益林[1] 汪松 

机构地区：[1]河南师范大学化学与环境科学学院,河南新乡453002

出　　处：《计算机与应用化学》2006年第8期720-724,共5页Computers and Applied Chemistry

基　　金：河南省自然科学基金资助(532221)

摘　　要：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。A global optimization algorithm called fast hybrid global optimization algorithm is used to find the global minimum potential energy structure of Sr2^＋ （H2O）n cluster for n = 1-30 within the TIP4P model. The results indicate the structure is n ＋ 0 for Sr2^＋ （H2O）n（n = 1 -8） clusters and the configurations for n =4 -7 are in agreement with that of experimental. When n is in the range 9 ≤ n≤ 19, the number of water molecules in first shell around the strontium ion is 8 and the other water molecules arrange in the outer shell. As for 20 ≤ n ≤ 30, the value of the first shell water molecules adds up to 9. According to the computational results, a conclusion that hydration numbers for strontium ion is 9 can be drawn, which is in agreement with the result by a Monte Carlo simulation.

关 键 词：结构优化 杂合型全局优化法 团簇结构 Sr^2+(H2O)n团簇 

分 类 号：O641[理学—物理化学]