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Geometry Optimization of Ba 2+ (H 2 O) n Clusters Using a Fast Hybrid Global Optimization Algorithm
Author(s) -
Cao YiLin,
Wang YanSong
Publication year - 2004
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200400104
Subject(s) - chemistry , molecule , global optimization , monte carlo method , algorithm , molecular dynamics , barium , range (aeronautics) , energy minimization , ion , crystallography , combinatorics , computational chemistry , mathematics , materials science , statistics , inorganic chemistry , organic chemistry , composite material
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 Ba 2+ (H 2 O) n clusters for n = 1–30 within the TIP4P model. The results show that Ba 2+ (H 2 O) 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 Ba 2+ (H 2 O) 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 Ba 2+ is 9 can be drawn, which is in agreement with the result by a Monte Carlo simulation.