【摘 要】
：
The geometric structures of the protonated water clusters H+(H2O)n, with n =2-9,were investigated using density functional theory along with a variety of ex
【机 构】
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Key Laboratory of Materials Modification by Laser, 1on and Electron Beams, Dalian University of Tech
【出 处】
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International Conference on Theoretical and High Performance
论文部分内容阅读
The geometric structures of the protonated water clusters H+(H2O)n, with n =2-9,were investigated using density functional theory along with a variety of exchange-correlation functionals (GGA with B3LYP, BLYP, PBE0, PBE1W, X3LYP,B97D and M05-2X parameterizations) as well as high-level ab initio MP2 method.
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