Ls. Vorotilova et al., Nonempirical quantum-chemical calculations of the magnetic shielding tensor of nuclei Ti-47,Ti-49 in crystalline titanium oxides, PHYS SOL ST, 42(8), 2000, pp. 1447-1450
Nonempirical computations are carried out for the chemical shift tensor for
the Ti-47,Ti-49 nuclei in crystalline modifications of titanium dioxide an
d barium titanate. Computations are made using the cluster approach and the
GAUSSIAN-94 program. A comparison with the experiment shows that such an a
pproach can be used for titanium oxides containing TiO6 complexes. It is no
ted that the choice of the basic wave functions for the titanium atoms play
s a significant role. (C) 2000 MAIK "Nauka/Interperiodica".