A theoretical investigation on the Cr(H₂O)_n ^0,1+(n=1-4) clusters by density functional theory methods

The first systematic study of the Cr(H2O)n0,1+(n=1-4) series of clusters is herein presented at the level of the unrestricted DFT B3LYP level in conjunction with electron core potential basis sets. The present structures are relevant for laser-induced and laser-ablation syntheses of chromium 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 analysis charges, hydration dissociation energies, and HOMO-LUMO gaps inter alia. Present results reveal a strict correlation between the clusters total energy and their spin state. Except for Cr(H2O)40+, the most stable clusters in each Cr(H2O)n0,1+(n=1-4) series are high-spin states. Comparisons with a few available theoretical results show good agreement.