Abstract
AbstractThe effective crystal field (ECF) methodology previously developed for description of the electronic structure of transition metal complexes (TMCs) is combined with molecular mechanics (MM) formalism. In this way, a new method for calculations of potential energy surfaces of the Werner‐type TMC is developed. It is based on a combined quantum mechanics (QM)–MM approach with the ECF method taking part of the QM and advanced MM package MMPC developed for the metal ion complex computations and based on the CHARMM organic force field. The MM region consists of ligand atoms and metal ion coordination sphere, leaving out effects of d‐shell, while the QM region is limited to metal ion d‐shell. Crystal field matrix for the d‐shell is calculated with use of the local ECF method. It is shown that the procedure proposed reproduces with considerable accuracy geometry characteristics of values of the Fe(II) complexes with both mono‐ and polydentate ligands. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002
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