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Proton-transfer potential-energy surfaces of the water dimer cation (H2O)2+ in the 12A′' and 12A′ states

✍ Scribed by Shinji Tomoda; Katsumi Kimura

Book ID
107941991
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
1011 KB
Volume
82
Category
Article
ISSN
0301-0104

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✍ Jae Young Choi; Ernest R. Davidson; Ikchoon Lee 📂 Article 📅 1989 🏛 John Wiley and Sons 🌐 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