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- W1505740799 abstract "The relationship between the wavefunctions for mostly 3d molecular orbitals and the energies of the nearly degenerate A41g and E4g excited states of octahedral Mn2+ complexes is investigated from two points of view. First, the expressions relating the energy splitting to the degree of covalency have been extended within the framework of the intermediate neglect of differential overlap (INDO) approximation to include the large but previously neglected two-center Coulomb integrals and all ligand one-center Coulomb and exchange integrals. The results resemble those previously obtained in their inability to account for the spectral assignment of the E4g state below E41g for the MnF64− complex in the salts KMnF3, RbMnF3, and MnF2. Second, the assumption of identical metal-ion repulsion integrals for the eg and t2g molecular orbitals is discarded in a simple analysis of an all-electron molecular SCF calculation for the MnF64− complex. While both the eg and t2g orbitals contain a metal-ion d orbital that is expanded relative to that for the free Mn2+ ion, the slightly greater radial expansion for the t2g orbital is shown to qualitatively account for the observed ordering of the A41g and E4g states." @default.
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- W1505740799 date "1971-07-01" @default.
- W1505740799 modified "2023-09-24" @default.
- W1505740799 title "Radial Expansion of 3d Orbitals and the Near Degeneracy of the A41g and E4g Excited States of Octahedral Mn(II) Complexes" @default.
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- W1505740799 doi "https://doi.org/10.1063/1.1675519" @default.
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