The energy levels of V4+ in a V0:-complex of Dzh symmetry are computed according t o an extended LCAO method with non-orthogonal orbitals. The substitutional impurity is trapped in TiO,, GeO,, and SnO, lattices. The results are compared with previous calculations on these structures. The interband transitions a t the centre of the Brillouin zone are related t o optical data with a good approximation. A first tentative is made to explain the X-ray spectra of TiO, according to the molecular diagram. The g-factors and the hyperfine structure constants are computed and the covalency of molecular orbitals is taken into account. Thefollowingresultsareobtainedfor g,, g,, andg,: 1.917,1.893, 1.966forV4+(Ti0,), 1.937,1.869, 1.953 for V4+ (SnO,) and 1.928, 1.911, 1.970 forV4+ (GeO,).The corresponding values of A,, A,, and A , in em-l units are: 35, 40, and 141 for V4+(Ti0,), 27, 40, and 148 for V4+ (SnO,), and 41,43, and 128 for V4+ (GeO,). A comparison is made with previous works using the point charge model. The LCAO calculations give results in agreement with the values deduced from E P R experiments. E s werden die Energieniveaus von V4+ in einem VO:--Komplex rnit Dzh-Symmetrie mit einer erweiterten LCAO-Methode mit nichtorthogonalen Orbitalen berechnet. Die Substitutionsstorstelle ist in Ti0,-, Ge0,-und Sn0,-Gittern eingebaut. Die Ergebnisse werden mit fruheren Berechnungen an diesen Strukturen verglichen. Die Interbandubergange im Zent,rum der Brillouinzone werden in guter abereinstimmung mit optischen Werten verkniipft. E s wird ein erster Versuch gemacht, die Rontgenspektren von TiO, entsprechend dem Molekulardiagramm zu erklaren. Die g-Faktoren und die Hyperfeinstrukturkonstanten werden berechnet, wobei die Kovalenz der Molekulorbitale berucksichtigt wird. Folgende Ergebnisse werden fur gs. g, und g, erhalten: 1,917; 1,893; 1,966 fur V4+ (TiO,), 1,937; 1,869; 1,953 fur V4+ (SnO,) und 1,928; 1,911; 1,970 fur V4+ (GeO,). Die entsprechenden Werte fur A,, A , und A , in Einheiten von cm-l sind: 35; 40 und 141 fur V4+ (TiO,), 27; 40 und 148 fur V4+ (SnO,) und 41 ; 43 und 128 fur V4+ (GeO,). Ein Vergleich des Punktladungsmodells rnit fruheren Arbeiten wird durchgefuhrt. Die LCAO-Rechnungen liefern Ergebnisse in ffbereinstimmung rnit den aus den EPR-Experimenten erhaltenen Werten.
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