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- W1969969754 abstract "Abstract In the present work the semiempirical effective crystal field (ECF) method previously designed for electronic structure calculations of transition metal complexes and utilizing non‐Hartree–Fock trial wave function and parameterized for complexes of doubly charged Cr 2+ , V 2+ , Mn 2+ , Fe 2+ , Co 2+ , and Ni 2+ cations is extended to complexes of triply charged cations of 3 d ‐elements. With the parameters adjusted the ECF method is applied to calculations of ground states and low‐energy spectra of the d ‐shells of fluoro‐, chloro‐, aqua‐, amino‐, and cyano‐complexes of the triply charged cations. Obtained total spin and symmetry of the ground states match the experimentally observed ones. Satisfactory agreement between the calculated and experimental d ‐shell electronic transition energies is achieved as well. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002" @default.
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- W1969969754 date "2002-04-26" @default.
- W1969969754 modified "2023-10-17" @default.
- W1969969754 title "Effective crystal field for trivalent first transition row ions" @default.
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- W1969969754 doi "https://doi.org/10.1002/qua.10174" @default.
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