✦ LIBER ✦

AM1 studies on the potential energy surface for the proton transfer in protonated water clusters, H+(H2O)n

✍ Scribed by Jae Young Choi; Ernest R. Davidson; Ikchoon Lee

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 789 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100204

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✦ Synopsis

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 tendency toward a constant barrier height with increasing number of water molecules in the model system. The potential energy surfaces were discussed using Marcus theory. In the case of H+(H20), with n = 10 and 11, the intrinsic barrier to the proton transfer was found to be around 1.0 kcal/mol.

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