- 作者: 曹益林、汪巘松
- 作者服務機構: College of Chemistry and Environmental Science, Henan Normal University, Xinxiang, Henan, 453002, P. R. China
- 中文摘要: A global optimization called fast hybrid global optimization algorithm was proposed based on genetic algorithm, fast simulated algorithm and conjugated gradient algorithm. We employ it to search the global minimum energy structures of Ba2+(H2O)n clusters for n = 1-30 within the TIP4P model. The results show that Ba2+(H2O)n clusters have the n+0 structure while n = 1-8. When n is in the range 9 £ n £ 18, the number of water molecules in the first shell around the barium ion is 8 and the other water molecules arrange in the outer shell. In the global minimum structure of Ba2+(H2O)19, the number of the first shell water molecules adds up to 9, and the value is kept until n = 30. According to the computational results, a conclusion that hydration numbers for Ba2+ is 9 can be drawn, which is in agreement with the result by a Monte Carlo simulation.
- 英文摘要: --
- 中文關鍵字: Global optimization; Fast hybrid global optimization algorithm; Cluster geometry; Ba2+(H2O)n cluster.
- 英文關鍵字: --