Proton Transfer in Water Polymers as a Model for Intime and Solvent-Separated Ion (20) Dressick, W. J., unpublished results. Pairs
SCF-CNDO/2 calculations, including the continuum solvent effects via an extended version of the generalized Born formula, have been performed for H30+.-.(H20),..a-ndO H(-H 20),..-H.3O0Ht--s p.ec ies (n = 0, 1,2). The proton potential curves were calculated by both varying the position of one of the intervening protons and varying the positions of all of them simultaneously, in a chain of water molecules. The oxygen and remaining hydrogen atoms were kept fixed at several intermolecular distances. By these procedures an intime ion-pair structure and a one- and two-solvent-separated ion-pair structure were respectively generated. Qualitative results show a stabilization of the intime ion-pair structure with respect to the solvent-separated one. This effect is even more pronounced when additional water molecules are incorporated into the chain.
This work has received partial financial support from the DDI (University of Chile), project 41618-8312.
Quote ItemThe Journal of Physical Chemistry, Vol. 88, No. 9, 1984