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 importan t properties of these anionic clusters (optimum geometries, harmonic v ibrational frequencies and incremental association enthalpies). The no n-local functionals of Becke and Lee-Yang-Parr (BLYP) were selected fo r the exchange and correlation parts in conjunction with the aug-cc-pV DZ basis set. Our BLYP results are similar to the MP2 values for the t hree properties analyzed here.