Some theoretical investigations in crystal field theory

Abstract

General expressions for the crystal field parameters are established by the introduction of an electronic charge density which depends on the operator Ô(n) = |ψ _n >< ψ _n |, where |ψ _n > is an eigenstate of the system (central ion + ligands). The connection with molecular orbital theory is discussed as well as the expected behaviour of the crystal field parameters with the eigenstates |ψ _n > for the case of both weak and strong field. Especially in the former case, simple expressions are obtained for the correlation crystal field parameters.

Work performed under the auspices of the Conselho Nacional de Densenvolvimento Científico e Tecnológico (Brasil).

Work performed under the auspices of the Conselho Nacional de Densenvolvimento Científico e Tecnológico (Brasil).

Notes

Work performed under the auspices of the Conselho Nacional de Densenvolvimento Científico e Tecnológico (Brasil).