Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

Carole Duboc (1) , Dmitry Ganyushin (2) , Kantharuban Sivalingam , Marie-Noëlle Collomb (1) , Frank Neese (3)

1 DCM - CIRE - Département de Chimie Moléculaire - Chimie Inorganique Redox
2 Institut für Physikalische und Theoretische Chemie
3 MPI-CEC - Max-Planck-Institut für Chemische Energiekonversion

Domaines: Chimie

Carole Duboc, Dmitry Ganyushin, Kantharuban Sivalingam, Marie-Noëlle Collomb, Frank Neese. Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. Journal of Physical Chemistry A, 2010, 114 (39), pp.10750 - 10758. ⟨10.1021/jp107823s⟩. ⟨hal-01658624⟩