An Ab Initio Investigation of the Hydration of Iron(III)
Abstract
The energies, structures, and vibrational frequencies of [Fe(H2O)n]3+, n = 0–6, 18 have been calculated at the Hartree–Fock, second-order Møller–Plesset, and density functional (B3LYP) levels of theory using the 6−31G* and 6−31+G* basis sets. The metal–oxygen distances and stretching frequencies were compared with each other, with related crystal structure and solution measurements and with previous calculations. The Fe-O distances and stretching vibrational frequencies were well reproduced with an explicit model for the second hydration shell.
Fields of Study & Subjects
Advanced Chemical Physics Studies
Spectroscopy and Quantum Chemical Studies
Inorganic and Organometallic Chemistry
Publication details
- Journal / source
- Liquids
- Volume
- 6
- Issue
- 1
- Pages
- 8–8
- Publication date
- 9 February 2026
- Language
- EN