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 Cr2+, V2+, Mn2+, Fe2+, Co2+, and Ni2+ cations is extended to complexes of triply charged cations of 3d-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
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
