Austin Jonathan P, Burton Neil A, Hillier Ian H, Sundararajan Mahesh, Vincent Mark A
School of Chemistry, University of Manchester, Manchester, UK.
Phys Chem Chem Phys. 2009 Feb 28;11(8):1143-5. doi: 10.1039/b821577d. Epub 2009 Jan 9.
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) ion, and of the redox potentials of the aqua complexes of AnO(2) (An = U, Np and Pu).
研究发现，Truhlar及其同事提出的新M06泛函在研究UO(2)(OH(2))(5)离子的水交换机理以及AnO(2)（An = U、Np和Pu）水合配合物的氧化还原电位方面，可与高水平的从头算方法相媲美。
