ECCC3 Paper 32
From our UHF computations,
in agreement with the MCSCF computations by Talbi and
unable to safely predict the metastability of
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.