Which density functional should be used to study actinyl complexes?
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 [UO(2)(OH(2))(5)](2+) ion, and of the redox potentials of the aqua complexes of [AnO(2)](2+) (An = U, Np and Pu).
Austin
Jonathan P
JP
School of Chemistry, University of Manchester, Manchester, UK.
Burton
Neil A
NA
Hillier
Ian H
IH
Sundararajan
Mahesh
M
Vincent
Mark A
MA
D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D008958:Models, Molecular; D015394:Molecular Structure; D009405:Neptunium / Q000737:chemistry; D010084:Oxidation-Reduction; D011005:Plutonium / Q000737:chemistry; D011789:Quantum Theory; D017974:Uranium Compounds / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D002412:Cations; D017974:Uranium Compounds; D014867:Water; D011005:Plutonium; D009405:Neptunium; C047385:uranium oxide