Abstract
The new M06 functional of Truhlar and co-workers is found to be competitive with high level ab initio methods in the study of the water exchange mechanism of the [UO2(OH2)5]2+ ion, and of the redox potentials of the aqua complexes of [AnO2]2+ (An = U, Np and Pu). © the Owner Societies.
| Original language | English |
|---|---|
| Pages (from-to) | 1143-1145 |
| Number of pages | 2 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 11 |
| Issue number | 8 |
| DOIs | |
| Publication status | Published - 2009 |
Keywords
- quantum-chemical calculations
- effective core potentials
- water-exchange
- aquo complexes
- basis-sets
- chemistry
- mechanism
- ions
- np
- pu