ABINITIO STUDY ON THE EFFECT OF ATTACHING A HYDROGEN MOLECULE TO THE (H5O2)+ ION CLUSTER

Ab initio energy calculations using the Moller-Plesset perturbation theory up to fourth order with the 6-31G(D,P) basis set have been performed for the H5O2+ ion cluster with and without a hydrogen molecule attached to it. In agreement with experimental results, a C2 structure which gives rise to only two high O-H stretching frequencies is predicted to be the only minimum of the isolated ion, whereas when H-2 is Present, again only one minimum is found which can be roughly assigned to be of the C(s) type. This structure is predicted to have four active O-H stretching frequencies, again in agreement with the experimental spectrum.