Theoretical Investigation of H3O and H4O+
- 1 October 1966
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 45 (7) , 2474-2479
- https://doi.org/10.1063/1.1727964
Abstract
Single‐center wavefunctions for H3O and H4O+ for a number of different nuclear configurations have been determined. The molecular energy results together with those of a previous calculation for H3O+ show that the electron affinity of H3O+ is 0.16 a.u. and the proton affinity of H3O is 0.18 a.u. These values lead to the prediction that H3O is unstable with respect to H2O+H and that H4O+ is unstable with respect to H3O++H.Keywords
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