Density functional computations on the structure and stability of OH−(H2O)n (n = 1−3) clusters. A test study

Density functional computations have been carried out on the OH−(H2O)n (n = 1−3) anionic clusters to test the quality of this methodology against the MP2 method. The test was carried out for the most important properties of these anionic clusters (optimum geometries, harmonic vibrational frequencies and incremental association enthalpies). The non-local functionals of Becke and Lee-Yang-Parr (BLYP) were selected for the exchange and correlation parts in conjunction with the aug-cc-pVDZ basis set. Our BLYP results are similar to the MP2 values for the three properties analyzed here.