Ab initio investigation of the hydration of the tetrahedral perchlorate, perbromate, selenate, arsenate, and vanadate anions

摘要

The geometries, energies, and vibrational frequencies of various isomers of XO4~(m-)(H_2O)_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.