AM1 studies on the potential energy surf
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Jae Young Choi; Ernest R. Davidson; Ikchoon Lee
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Article
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1989
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John Wiley and Sons
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English
⚖ 789 KB
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