Abstract
An ab initio path integral molecular dynamics simulation has been performed to study the 16O and 18O isotopomers for a water molecule and a hydronium ion at temperature 300 K. The average O–H bond length of H 2 18O molecule is slightly shorter than that of H 2 16O molecule, while that of H 3 18O + is slightly longer than that of H 3 16O +. For hydronium ions, the Walden inversion of H 3 18O +, as well as D 3 16O +, is found to be more restrained than that of H 3 16O +. The isotope effect in the electronic structure and thermochemical properties for these isotopomers are also shown.
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