Kinetics and mechanism studies of large protonated water clusters, H+ (H2O)n, n = 1–60, at thermal energy
✍ Scribed by X. Yang; X. Zhang; A.W. Castleman Jr.
- Book ID
- 103602258
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 1015 KB
- Volume
- 109
- Category
- Article
- ISSN
- 0168-1176
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The potential energy surfaces for the proton transfer processes in H+(H20), with n = 2 -11 have been studied using the semiempirical AM^ method. Two model systems were adopted branched and linear systems. The branched system showed a tendency to form a bulk cluster, while the linear system showed a
## Abstract For Abstract see ChemInform Abstract in Full Text.
Geometries of several clusters of water molecules including single minimum energy structures of n-mers (n = 1-5), several hexamers and two structures of each of heptamer to decamer derived from hexamer cage and hexamer prism were optimized. One structural form of each of 11-mer and 12-mer were also