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

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}}_2mathrm{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}}_2mathrm{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}}_2mathrm{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.