Ab Initio Investigation of the Hydration of the Tetrahedral Perchlorate, Perbromate, Selenate, Arsenate, and Vanadate Anions

The geometries, energies, and vibrational frequencies of various isomers of XO4m–(H2O)n, x = Cl, Br, Se, As, V; n = 0–6, m = 1–3 are calculated at various levels up to MP2/6-31+G*. These properties are studied as a function of increasing cluster size. The experimental and theoretical vibrational spectra are compared where available.