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Anchoring the potential energy surface of the nitrogen/water dimer, N2⋯H2O, with explicitly correlated coupled-cluster computations

✍ Scribed by Ellington, Thomas L.; Tschumper, Gregory S.


Book ID
120622073
Publisher
Elsevier
Year
2013
Tongue
English
Weight
485 KB
Volume
1021
Category
Article
ISSN
2210-271X

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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