Einleitung in eine Theorie der magneto-optischen Erscheinungen in Kristallen

A Chronicle About the Development of Electronic Structure Theories for Transition Metal Complexes

“…We finally have in Table 8 calculated excitation energies for a number of tetroxo systems by SAC-CI [170] and three DFT-based methods of which the first two are DSCF schemes [158,159] and the last an adiabatic TDDFT approach [171]. All schemes find the first band to be due to t 1 , the ligand splitting e 3t 2 À e 2e is smaller resulting in quite similar calculated energies for 2t 2 ! 2e and t 1 !…”

“…The formulation of an electron structure theory for coordination compounds containing transition metals began shortly after the introduction of quantum mechanics with the development by Becquerel [1], Bethe [2] and Van Vleck [3] of crystal-field theory. A giant step forward was taken in the 1950s by the development of ligand field theory [4,5] that combines the ideas of crystal field theory with those of molecular orbital theory [6] and allows for an elegant interpretation of the spectra of coordination complexes.…”

Permanganyl Fluoride: A Brief History of the Molecule MnO3F and of Those Who Cared For It

“…An important step toward the understanding and interpretation of electric, magnetic and optical properties of transition metal compounds was undertaken around 1930 by Becquerel, [59] Bethe [60] and van Vleck [61, 62] . In their crystal field theory, it were basically the symmetry aspects of the systems that were exploited.…”

X-ray resonant magnetic scattering: polarization dependence in the non-spherical case

“…Such an approach, pioneered by the works of Bequerel (1929), Bethe (1929), Kramers (1930) and Van Vleck (1932), was applied for the first time for the calculation of X-ray absorption spectra and scattering factors by van der Laan (1991) and Carra & Thole (1994). Our starting point is crystalfield theory where the non-sphericity of the atomic environment is represented by a one-particle mean-field potential added to the atomic Hamiltonian.…”