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V. A. Gubanov L. A. Pereliaeva A. K. Chirkov G. N. Yastchenko R. O. Matevosian 《International journal of quantum chemistry》1971,5(5):513-524
The results of the calculations of π–π* transition energies of some free hydrazyl radicals, their ionic forms and initial hydrazines by the SCF –MO –LCAO method with restricted configuration interaction are presented. The comparison of the data obtained with the electronic spectra experimentally found, revealed that the absorption of radical solutions in the visible area was due to the electronic structure of radical molecules, the contribution of ionic forms to the absorption being negligible. 相似文献
7.
I. V. Korol’kov A. I. Gubanov K. V. Yusenko I. A. Baidina S. A. Gromilov 《Journal of Structural Chemistry》2007,48(3):486-493
Several non-equilibrium solid solutions belonging to the platinum-osmium systems Os0.9Pt0.1, Os0.8Pt0.2, Os0.5Pt0.5, Os0.7Pt0.3, Os0.75Pt0.25 are prepared and studied. The thermal decomposition of [Pt(NH3)4][OsCl6] in the hydrogen and helium atmosphere is investigated. It is found that the Pt0.5Os0.5 solid solution develops through the formation of (NH4)2[OsCl6] and a metallic phase based on Pt. The crystal structure of a double complex salt [Pt(NH3)4][OsCl6] is studied (X8-APEX Bruker, 1508 independent reflections, R = 2.04%). Crystal data for PtOsN4Cl6H12 are: a = 11.6216(5) Å, b = 11.0016(5) Å, c = 10.3819(5) Å, V = 1327.4(1) Å3, space group Cmca, Z = 4, d x = 3.333 g/cm3. The coordination polyhedron around Os is octahedral: 〈Os-Cl〉 2.357 Å, ∠Cl-Os-Cl 89.5–90.5°, while around Pt it is square-planar: Pt-N 2.046 Å, ∠ N-Pt-N 89.59° and 90.41°. 相似文献
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D. L. Novikov Yu. M. Yarmoshenko A. L. Ivanovskii V. A. Gubanov 《Journal of Structural Chemistry》1989,30(5):766-772
X-ray emission spectra were taken and band calculations using the Green function LMTO method and cluster calculations using the discrete variational X method were carried out for the electronic structure and chemical bonding parameters for nonstoichiometric zirconium nitrides containing metallic and metalloid vacancies. The existence of structural defects leads to a redistribution of the occupancies of the major sub-bands of the nitride valence spectrum and the formation of a new group of states between the p-d- and d-like bands of ZrN1.0.Institute of Chemistry, Urals Branch, Academy of Sciences of the USSR. Translated from Zhurnal Strukturnoi Khimii, Vol. 30, No. 5, pp. 82–89, September–October, 1989. 相似文献
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S. P. Freidman N. I. Medvedeva G. S. Nazarova V. A. Gubanov 《Journal of Structural Chemistry》1991,32(5):631-636
1. | The Al–O and P–O chemical bonds in variscite are mainly covalent in nature. The degree of covalency of the P–Ob chemical bond is substantially greater than that of Al–Ob. |
2. | The presence of nonequivalent bonds of oxygen atoms in water molecules in variscite (H–OW–H) and bonds of bridge oxygen atoms (P–Ob–Al) leads to splitting of the 02s and 02p states of the OW and Ob atoms amounting to 7 eV. |
3. | The strength of the Al–OW bond is considerably lower than that of the Al–Ob bond. |
4. | The H11, H21, and H22 hydrogen atoms form hydrogen bonds with the bridge oxygen atoms, but H12 does not participate in hydrogen bonding. |
5. | The results from cluster calculations of the electronic structure of variscite provide a basis for interpreting the experimental x-ray photoelectron spectrum and for determining the influence of structural molecules of water on the XPS line shape and structure. |
10.
A. V. Sobolev V. I. Zapryagaev N. P. Kiselev D. A. Gubanov S. G. Kundasev 《Thermophysics and Aeromechanics》2018,25(4):473-481
The turbulent properties of a supersonic jet were studied related to a high level of pressure pulsation found in model jets of a reentry flight vehicle approaching the landing ground. This study comprised measurements of total pressure at a small-size target using a dynamic pressure probe placed in a free jet. The most comprehensive data about jet turbulence can be obtained by direct transformation of the pressure reading at the stagnation point near the target into the normalized velocity. The oscillogram of normalized velocity produces the velocity average value, root-mean-square value as well as turbulence intensity and turbulence spectrum. It was demonstrated that a high level of turbulence for a high-head jet retains along the supersonic core length and at the beginning of subsonic interval. 相似文献