Calculation of the electronic structure for the manganate and hypomanganate ions by the self consistent field Xα-Scattered Wave Method

Abstract

The electronic structures of the manganate and hypomanganate ions have been calculated by the self consistent field-X_α-Scattered Wave Model. Ground state, charge density and transition state calculations have been made and compared with the electronic structure of the permanganate ion. Good agreement is observed between the calculated transition state energies and measured optical spectra of each of the ions of interest.