Nonempirical quantum-chemical calculations of the magnetic shielding tensor of nuclei Ti-47,Ti-49 in crystalline titanium oxides

Authors
Vorotilova, LS Dmitrieva, LV Shchegolev, BF
Citation
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
Citations number
17
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICS OF THE SOLID STATE
ISSN journal
10637834 → ACNP
Volume
42
Issue
8
Year of publication
2000
Pages
1447 - 1450
Database
ISI
SICI code
1063-7834(200008)42:8<1447:NQCOTM>2.0.ZU;2-9
Abstract
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".