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Multiscale Approach to Explore the Potential Energy Surface of Water Clusters (H 2 O) n n ≤ 8

✍ Scribed by Nguyen, Quoc Chinh; Ong, Yew Soon; Soh, Harold; Kuo, Jer-Lai


Book ID
118119842
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
300 KB
Volume
112
Category
Article
ISSN
1089-5639

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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