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Molecular Orbitals of the Hydrated Hydroxide Ion (HO-H2O)

H3O2 molecular orbitals


The molecular orbitals were calculated using the Restricted Hartree-Fock wave function (RHF) using the 6-31G** basis set. The calculated energies are in eV. There is more molecular orbital overlap between the molecules than in the water dimer, indicating the stronger hydrogen-bonding.


Interactive structures with orbitals are available  (COW [Plug-in, ActiveX] only)



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This page was established in 2001 and last updated by Martin Chaplin on 5 August, 2021

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