| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9582409 | Chemical Physics Letters | 2005 | 4 Pages |
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 300Â K. The average O-H bond length of H218O molecule is slightly shorter than that of H216O molecule, while that of H318O+ is slightly longer than that of H316O+. For hydronium ions, the Walden inversion of H318O+, as well as D316O+, is found to be more restrained than that of H316O+. The isotope effect in the electronic structure and thermochemical properties for these isotopomers are also shown.
Related Topics
Physical Sciences and Engineering
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Authors
Masanori Tachikawa, Motoyuki Shiga,