A theoretical investigation on the Ti(H2O)n0,1+(n=1-5) clusters by density functional theory methods

The first systematic study of the Ti(H2O)n0,1+(n=1-5) series of clusters is herein presented at the level of the DFT B3LYP method in conjunction with electron core potential basis sets. The investigated structures are relevant for laser-induced and laser-ablation syntheses of titanium compounds, and also for fundamental spectroscopy studies of metal-bearing species in the gas phase. Calculated properties include optimal geometries, total energies, bond lengths, bond angles, natural orbital population analysis charges, and hydration dissociation energies inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Without exception, the most stable neutral (cation) clusters Ti(H2O)1-50+ [Ti(H2O)1-51+] are those with spin state S = 1 (S = 3/2). Comparisons with a few available theoretical results show good agreement.