Andrei L Tchougreeff (Page du groupe de M Tchougreeff)
Karpov Institute of Physical Chemistry, 10 Vorontsovo pole, 105064 Moscow, Russia
and
Division of Electrochemistry, department of Chemistry, Moscow State University
Modeling and predicting the structure of coordination compounds of transition metals with open d-shells is still a challenge for computational chemistry. Despite the progress in this area due to wide use of ab-initio and DFT methods it is still far from being decisively solved. One example of the persitent problems in this area is that of a consitent (in terms of geometry, relative energy, and optical spectra) description of sin-active complexes of open-shell transition metal complexes - those which can exist in states of different total spin depending on the experimental conditions.
In the present talk a summary of our efforts related to a combined application of the effective Hamiltonian crystal fieald (EHCF) and molecular mechanics (MM) methodologies will be given and some most recent results obtained in the sense of the description of the ground and low-lying excited states of such systems will be presented.