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 clearly 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 last updated by Martin Chaplin on 10 April, 2012
