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Structures and vertical detachment energies of water cluster anions (H2O) −n with n = 6–11

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Abstract

The structures and vertical detachment energies (VDEs) of water cluster anions (H2O) −n with n = 6–11 are examined by an unbiased global search algorithm, namely comprehensive genetic algorithm (CGA) combined with density functional theory. Benchmark evaluation shows that the B3LYP-D3/6-31(+,3+)G* level of theory could give comparable accuracy of MP2/6-31(+,3 +)G* about the geometric property of water cluster anions. Meanwhile, the energies simulated at the MP2/6-31(+,3 +)G* level of theory converge to the results of CCSD(T)/6-31(+,3 +)G* level. Therefore, the relative energies and VDE of water cluster anions are calculated at the MP2/6-31(+,3 +)G*//B3LYP-D3/6-31(+,3 +)G* level of theory. The structures of (H2O) −6–11 clusters obtained from CGA represent that the excess electron destroys the hydrogen bond network and forms an electron hole in most structures. The water cluster anions prefer to form three-membered rings and four-membered rings. As the cluster size increases, the VDE of the water cluster anions increases because the excess electron becomes less diffuse in the larger-sized clusters. Our work gives a comprehensive study about the excess electron disturbing the small-sized neutral water clusters.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 11674046, 11804076, 11904251), the Science Challenge Project (No. TZ2016001), and the Supercomputing Center of Dalian University of Technology.

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Authors and Affiliations

  1. School of Mathematics and Physics, Hebei University of Engineering, Handan, 056038, China

    Ruili Shi & Zhi Zhao

  2. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Dalian University of Technology), Ministry of Education, Dalian, 116024, China

    Ruili Shi, Zhi Zhao, Xiaoqing Liang, Yan Su & Jijun Zhao

  3. School of Electronics and Information Engineering, Taizhou University, Taizhou, 318000, China

    Xiaoqing Liang

  4. Department of Mathematics and Physics, Hohai University, Changzhou, 213022, China

    Linwei Sai

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  1. Ruili Shi
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  2. Zhi Zhao
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  4. Yan Su
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  5. Linwei Sai
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Correspondence to Yan Su or Jijun Zhao.

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Shi, R., Zhao, Z., Liang, X. et al. Structures and vertical detachment energies of water cluster anions (H2O) −n with n = 6–11. Theor Chem Acc 139, 66 (2020). https://doi.org/10.1007/s00214-020-2567-2

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