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Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster

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Abstract

Low-lying structures of water cationic clusters and the compounds with the OH radical have become a hot topic in recent years. We here investigate the cluster \( {\left({\mathrm{H}}_2\mathrm{O}\right)}_{10}^{+} \) and calculate its ideal structures by the quantum chemical calculation together with the particle swarm optimization method. We analyzed the properties of the obtained lower-energy isomers of \( {\left({\mathrm{H}}_2\mathrm{O}\right)}_{10}^{+} \). Their energies are further re-optimized and demonstrated at three different methods with two basis sets. Based on our numerical calculations, a new cage-like structure of \( {\left({\mathrm{H}}_2\mathrm{O}\right)}_{10}^{+} \) with the lowest energy is obtained at MP2/aug-cc-pVDZ level. Our results showed the comparison of energy order at different conditions and demonstrated the influence of temperature on the relative Gibbs energy and IR spectra. Moreover, we also contained the molecule orbitals to discuss the stability of these representative isomers.

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Acknowledgements

The authors would like to thank the supports by the NSAF (Grant No. U1430117) and National Natural Science Foundation of China (Grant No. 11404099). We also acknowledge the support for the computational resources by the State Key Laboratory of Polymer Materials Engineering of China in Sichuan University. Some calculations are performed on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academy of Sciences.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Wen-Qi Chen, Min Fu & Bai-Ru Yu

  2. School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, China

    Hai-Yan Wang

  3. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 400047, China

    Zhao-Yi Zeng

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  1. Wen-Qi Chen
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  2. Min Fu
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Chen, WQ., Fu, M., Wang, HY. et al. Ab initio investigation of the lower-energy candidate structures for (H2O)10+ water cluster. Struct Chem 29, 1273–1285 (2018). https://doi.org/10.1007/s11224-018-1109-1

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