| Author | dc.contributor.author | Contreras Ramos, Renato | |
| Author | dc.contributor.author | Gómez Jeria, Juan | es_CL |
| Admission date | dc.date.accessioned | 2011-10-11T14:33:12Z | |
| Available date | dc.date.available | 2011-10-11T14:33:12Z | |
| Publication date | dc.date.issued | 1984 | |
| Cita de ítem | dc.identifier.citation | The Journal of Physical Chemistry, Vol. 88, No. 9, 1984 | es_CL |
| Identifier | dc.identifier.issn | 1932-7447 | |
| Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/119323 | |
| Abstract | dc.description.abstract | 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. | es_CL |
| Patrocinador | dc.description.sponsorship | This
work has received partial financial support from the DDI
(University of Chile), project 41618-8312. | es_CL |
| Lenguage | dc.language.iso | en | es_CL |
| Publisher | dc.publisher | American Chemical Society | es_CL |
| Título | dc.title | Proton Transfer in Water Polymers as a Model for Intime and Solvent-Separated Ion (20) Dressick, W. J., unpublished results. Pairs | es_CL |
| Document type | dc.type | Artículo de revista | |
