Study of Cl-(H2O)n (n=1-4) Using Basin-Hopping Method Coupled with Density Functional Theory

被引:37
作者
Jiang, Shuai [1 ]
Liu, Yi-Rong [1 ]
Huang, Teng [1 ]
Wen, Hui [1 ]
Xu, Kang-Ming [1 ]
Zhao, Wei-Xiong [1 ]
Zhang, Wei-Jun [1 ,2 ]
Huang, Wei [1 ,2 ]
机构
[1] Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Atmospher Physicochem, Hefei 230031, Anhui, Peoples R China
[2] Univ Sci & Technol China, Sch Environm Sci & Optoelect Technol, Hefei 230026, Anhui, Peoples R China
关键词
chloride-solvation; basin-hopping; structures; thermodynamics; benchmark; POTENTIAL-ENERGY SURFACE; WATER DIMER; VIBRATIONAL SPECTROSCOPY; GEOMETRY OPTIMIZATION; GENETIC ALGORITHM; GLOBAL MINIMUM; HYDROGEN-BOND; CLUSTERS; BR; CL;
D O I
10.1002/jcc.23477
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Cl-(H2O)(n) (n = 1-4) clusters were investigated using a basin-hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies were obtained from high-level ab initio calculations. Through comparisons with previous theoretical and experimental data, it was demonstrated that the combination of the BH method and DFT could accurately predict the global and local minima of Cl-(H2O)(n) (n = 1-4). Additionally, to optimize larger Cl-(H2O)(n) (n > 4) clusters, several popular density functionals as well as DF-LMP2 (Schutz et al., J. Chem. Phys. 2004, 121, 737) (second-order MOller-Plesset perturbation theory using local and density fitting approximations) were tested with appropriate basis sets through comparisons with MP2 optimized results. DF-LMP2 will be used in future studies because its overall performance in describing the relative binding energies and the geometrical parameters of Cl-(H2O)(n) (n = 1-4) was outstanding in this study. (c) 2013 Wiley Periodicals, Inc.
引用
收藏
页码:159 / 165
页数:7
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