Density functional study of structures and interaction hyperpolarizabilities of NH3-HCl-(H2O)n (n=0-4) clusters

The optimized structures of NH3-HCl-(H2O)(n) (n = 0-4) clusters have been obtained by B3LYP/d-aug-cc-pVDZ method. In the structure of n = 1, proton transfer occurs. It is different from the results of some references. The first hyperpolarizabilities (beta(0)) and some other properties of the clusters were calculated and the basis set effects were also studied. On the properties of the clusters, the to value reduces with the increasing number of water molecules. For the subunits NH3-HCl, the beta(0) value increases with the extent of proton transfer that result from an important solvent effects of water molecules. (C) 2003 Elsevier Science B.V. All rights reserved.