Global Potential Energy Minima of (H2O)n Clusters on Graphite
β Scribed by Gonzalez, B.S.; Hernandez-Rojas, J.; Breton, J.; GomezLlorente, J.M.
- Book ID
- 120976020
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 363 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1932-7447
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π SIMILAR VOLUMES
The reaction of 'bare' Al+ with water has been examined by ab initio MP2 and QCISD (T ) methods. The Al( Hz0 ) + adduct is found to correspond to the global minimum with a bond dissociation energy of BDE = 28.8 kcal/mol. The inserted HAlOH+ isomer is less stable by 8.6 kcal/mol. Both isomers are sep
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