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Jiang S, Liu YR, Huang T, et al. Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theory. J Comput Chem. 2013;35(2):159-65doi: 10.1002/jcc.23477.
Jiang, S., Liu, Y. R., Huang, T., Wen, H., Xu, K. M., Zhao, W. X., Zhang, W. J., & Huang, W. (2014). Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theory. Journal of computational chemistry, 35(2), 159-65. https://doi.org/10.1002/jcc.23477
Jiang, Shuai, et al. "Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theory." Journal of computational chemistry vol. 35,2 (2014): 159-65. doi: https://doi.org/10.1002/jcc.23477
Jiang S, Liu YR, Huang T, Wen H, Xu KM, Zhao WX, Zhang WJ, Huang W. Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theory. J Comput Chem. 2014 Jan 15;35(2):159-65. doi: 10.1002/jcc.23477. Epub 2013 Oct 31. PMID: 24318650.
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J Comput Chem. 2014 Jan 15;35(2):159-65. doi: 10.1002/jcc.23477. Epub 2013 Oct 31.

Study of Cl(-)(H2O)n (n = 1-4) using basin-hopping method coupled with density functional theory.

Journal of computational chemistry

Shuai Jiang, Yi-Rong Liu, Teng Huang, Hui Wen, Kang-Ming Xu, Wei-Xiong Zhao, Wei-Jun Zhang, Wei Huang

Affiliations

  1. Laboratory of Atmospheric Physico-Chemistry, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui, 230031, China.

PMID: 24318650 DOI: 10.1002/jcc.23477

Abstract

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 (Schütz et al., J. Chem. Phys. 2004, 121, 737) (second-order Møller-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.

Copyright © 2013 Wiley Periodicals, Inc.

Keywords: basin-hopping; benchmark; chloride-solvation; structures; thermodynamics

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