ECCC3 Paper 32


From our UHF computations, in agreement with the MCSCF computations by Talbi and Saxon [Talbi 89] ,we are unable to safely predict the metastability of H3O. or any of its isotopomers.

At the UHF level, within the framework of harmonic approximation and transition state theory, we cannot explain experimentally observed strong hydrogen and oxygen isotop substitution effects.

It would be very wrong to envision the H3O. radical as an H3O+ surrounded by a planetary electron.

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