63Cu and 139La NMR and chemical bonding in anion-deficient perovskite LaCu0.81Ni0.19O2.5+delta [Текст] / R. N. Pletnev, E. I. Yurieva, S. V. Verkhovskii, G. V. Bazuev // Journal of Structural Chemistry. - 2005. - Vol. 46, № 1. - С. 59-66. - Библиогр. : с. 65 (12 назв.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Полный текст |
Y 95 Yurieva, E. I. Study of the Structural Stability of LnNbxOy Systems (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) by the Xα Method of Discrete Variation / E. I. Yurieva, O. G. Reznitskikh, V. G. Bamburov // Bulletin of the Russian Academy of Sciences: Physics. - 2009. - Vol. 73, № 7. - P. 1010-1012 : il. - Bibliogr. : p. 1012 (5 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): СТРУКТУРА ЭЛЕКТРОННАЯ -- ЛАНТАНИДЫ -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ Аннотация: The electronic structure and Ln–O (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) bonding parameters have been calculated by the Xα method of discrete variation taking into account the real structure of LaNb7O12 oxoniobate. It is shown that the experimentally observed tendencies in the change in the oxoniobate stability correlate with the decrease in the average electron–proton binding energy of LnO8 clusters and enhanced repulsion between Ln and O orbitals to the end of the lanthanide series \\\\Expert2\\nbo\\Bulletin of the Russian Academy of Sciences Physics\\2009, V. 73, N 7, P. 1010-1012.pdf |
Y 95 Yurieva, E. I. Effect of oxygen deficit on the state of iron atoms and 57Fe Mossbauer spectral parameters in YBa2(Cul-xFex)306.0 by the results of Xalfa-DV calculations / E. I. Yurieva, V. P. Zhukov, V. A. Gubanov // Journal of Structural Chemistry. - 1993. - Vol. 34, № 4. - P552-556 : il. - Bibliogr. : p. 556 (5 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): ЖЕЛЕЗО -- МЕТОД ДИСКРЕТНОГО ВАРЬИРОВАНИЯ -- КЛАСТЕРЫ -- КЕРАМИКА ИТТРИЕВО-БАРИЕВАЯ Аннотация: The electronic structure of the clusters [FemOn] m-zn, which model local structure defects arising in doping the tetragonal phase of yttrium-barium ceramics with iron atoms, has been calculated using the Xa-discrete variation (DV) method. According to the results of calculations of the hyperfine magnetic field and the quadrupole splitting of 57Fe MOssbauer spectra in YBa2(Cul-xFex)306.0, the gamma resonance (GR) doublet with quadrupole splitting [A [ ~ 2 mm/s is most likely attn'butable to the Fe atoms localized in the Cu(1) position and having the valence 2 + and a dumbbell configuration of the nearest environment cluster Полный текст |
Y 95 Yurieva, E. I. Quantum Chemical Features of Ln–O Interatomic Interactions in LnNbxOy (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) Systems / E. I. Yurieva, O. G. Reznitskikh, V. G. Bamburov // Physics of the Solid State. - 2010. - vol. 52, № 2. - P230-236 : il. - Bibliogr. : p. 235-236 (19 ref.) Рубрики: ХИМИЧЕСКИЕ НАУКИ Кл.слова (ненормированные): НИОБАТЫ ЛАНТАНИДОВ -- КОМПЛЕКСНЫЕ ОКСИДЫ Аннотация: Properties of the lanthanide–oxygen bonds in lanthanide niobates LnNb7O12 (Ln = La, Ce, Pr, Nd, Pm, Sm, Eu) have been studied using the ab initio cluster Xα discrete variational method with two different basis sets of molecular orbitals. It has been found that the structural instability of lanthanides LnNb7O12 (Ln = Nd, Sm) observed in experiments is due to the combined effect of decrease in the stability of [LnO8]13–cluster and increase in quantum mechanical Ln–O repulsion when the minimum near neodymium (in the first model of the basis set of molecular orbitals) or praseodymium (in the second model of the basis set of molecular orbitals) atoms is passed Полный текст |