Excitation and Ionization of Chloride, Iodide, Bromide and Sodium in Water Clusters

In this paper we summarize recent ab initio calculations on halide ions in small water clusters. For most clusters the halide ion exists on the outside as a surface state but there is some evidence for the larger clusters that the interior state may be important. Studies of energy, vibrational spectra and vertical ionization energies are compared with experimental data; ionizational energies are the most information. Because the charge density at the halide changes with cluster size could limit molecular dynamics studies in these systems. Comparisons are also made with older studies on sodium water and negatively charged water clusters.