Search: onr:"swepub:oai:gup.ub.gu.se/148069" >
Proton mobility and...
Proton mobility and stability of water clusters containing the bisulfate anion, HSO4-(H2O)n
- Article/chapterEnglish2011
Publisher, publication year, extent ...
-
Royal Society of Chemistry (RSC),2011
Numbers
-
LIBRIS-ID:oai:gup.ub.gu.se/148069
-
https://gup.ub.gu.se/publication/148069URI
-
https://doi.org/10.1039/c1cp21070jDOI
Supplementary language notes
Part of subdatabase
Classification
-
Subject category:ref swepub-contenttype
-
Subject category:art swepub-publicationtype
Notes
-
Bisulfate water clusters, HSO(4)-(H(2)O)(n), have been studied both experimentally by a quadrupole time-of-flight mass spectrometer and by quantum chemical calculations. For the cluster distributions studied, there are some possible "magic number" peaks, although the increase in abundance compared to their neighbours is small. Experiments with size-selected clusters with n = 0-25, reacting with D(2)O at a center-of-mass energy of 0.1 eV, were performed, and it was observed that the rate of hydrogen/deuterium exchange is lower for the smallest clusters (n < 8) than for the larger (n > 11), with a transition taking place in the range n = 8-11. We propose that the protonic defect of the bisulfate ion remains rather stationary unless the degree of hydration reaches a given level. In addition, it was observed that H/D scrambling becomes close to statistically randomized for the larger clusters. Insight into this size dependency was obtained by B3LYP/6-311++G(2d, 2p) calculations for HSO(4)(-)(H(2)O)(n) with n = 0-10. In agreement with experimental observations, these calculations suggest pronounced effectiveness of a "see-saw mechanism" for pendular proton transfer with increasing HSO(4)(-)(H(2)O)(n) cluster size.
Subject headings and genre
Added entries (persons, corporate bodies, meetings, titles ...)
-
Andersson, Patrik U,1970Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry(Swepub:gu)xandpa
(author)
-
Ryding, Mauritz Johan,1981Gothenburg University,Göteborgs universitet,Institutionen för kemi,Department of Chemistry(Swepub:gu)xrydim
(author)
-
Uggerud, Einar
(author)
-
Göteborgs universitetInstitutionen för kemi
(creator_code:org_t)
Related titles
-
In:Physical Chemistry Chemical Physics: Royal Society of Chemistry (RSC)13:29, s. 13287-132941463-90761463-9084
Internet link
Find in a library
To the university's database