Study of Cl−(H2O)n (n = 1–4) using basin-hopping method coupled with density functional theory (pages 159–165)
Shuai Jiang, Yi-Rong Liu, Teng Huang, Hui Wen, Kang-Ming Xu, Wei-Xiong Zhao, Wei-Jun Zhang and Wei Huang
Version of Record online: 31 OCT 2013 | DOI: 10.1002/jcc.23477
Through the basin-hopping method coupled with density functional theory, the minima if the potential energy surface of Cl-(H2O)n (n = 1-4) are searched. The structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies show good agreement with previously published data. The benchmark work for chloride solvation systems indicated the potential of DF-LMP2 (second-order Møller–Plesset perturbation theory using local and density fitting approximations) for optimizing larger systems.