Ab initio study of cationic water cluster (H2O)9+ via particle swarm optimization algorithm

Abstract

The 16 lowest energy isomers of cationic water cluster (H2O)9+ have been comprehensively searched by the particle swarm optimization algorithm combined with quantum chemistry calculations. Geometric optimization and vibration analysis of the interesting isomers were made in the MP2/aug-cc-pVDZ level. Our results show that cage structure is the most stable at low temperatures. The relative Gibbs free energy below 400K was calculated, which indicates that the stability of the cage structure decreases as the temperature increases while the energy of ring is relatively slow. We also illustrate the computationally simulated IR spectra obtained at six different calculated levels and individual IR spectroscopy for seven isomers. The obtained molecular orbits of six representative isomers show good agreement with experiment. Finally, through the topological analysis and density gradient analysis, we compared the interaction between the H3O+ core and H2O as well as the OH radicals.