The structure of (H3O2)−
- 1 March 1983
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 78 (5) , 2498-2503
- https://doi.org/10.1063/1.445056
Abstract
Global geometry optimizations of the hydroxide hydrate anion (H3O2)− are performed at the 4‐31G, 6‐31G*, and 6‐31G** levels to determine its structure. Further geometry searches are carried out using configuration interaction with double substitutions, and Mo/ller‐Plesset perturbation theory to second and third order. An asymmetric hydrogen bond is found at the SCF level, while a symmetric structure results when correlation is included. Comparisons are made to previous theoretical studies of (H3O2)−, and also to recent x‐ray crystallography results. An analysis of the larger correlation energy in the symmetric case is given.Keywords
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