An ab initio study of the effect of hydration on the vibrational spectrum of hydrogen arsenate ion

Abstract

The geometries, energies, and vibrational frequencies of various isomers of HAsO42−(H2O)n, n = 0–6 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. The As-O(H) stretching mode and AsOH bending mode are predicted to be strongly affected by hydration and should exhibit a marked temperature dependence in aqueous solution.