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Adequacy of the description of 35Cl NQR spectroscopic parameters by semiempirical quantum-chemical methods
Springer Science and Business Media LLC - Tập 22 - Trang 205-208 - 1986
E. A. Romanenko, A. M. Nesterenko
Correlation relations between experimental 35Cl NQR spectroscopic parameters, viz., the frequencies and the asymmetry parameters η of the tensor of the electric-field gradient and the values calculated by semiempirical quantum-chemical methods, have been considered. The best correlations were obtained for both ν and η when they were calculated by the INDOspd method. The MINDO/3 method is promising...... hiện toàn bộ
Role of the conformations of tetraoxides in the mechanism of the recombination of peroxide radicals
Springer Science and Business Media LLC - Tập 22 - Trang 349-352 - 1986
A. F. Dmitruk, V. V. Lobanov, L. I. Kholoimova
The MINDO/3 method was used to calculate the equilibrium three-dimensional structure of the simplest representatives of the series of tetraoxides (TO) — H2O4 and CH3O4H. In the harmonic approximation their force field, and the frequencies and forms of the normal vibrations were calculated. Satisfactory agreement between the theoretically calculated and experimentally measured frequencies was obtai...... hiện toàn bộ
Molecular-orbital calculation of the electronic spectra of salicylalkylimines
Springer Science and Business Media LLC - Tập 1 - Trang 478-481 - 1967
N. P. Gambaryan, V. V. Mishchenko, L. A. Kazitsyna
MO methods in the Hückel approximation are used to derive the bond orders, electron-density distributions, dipole moments, and frequencies and strengths of the electronic transitions. The assignment of the absorption bands (on the basis of the energy and intensity results) leaves no doubt that the bands near 400 mΜ, whose intensity is very much dependent on the solvent, are due to n→π transitions....... hiện toàn bộ
Quantum-sized effects and the nature of the primary photoprocesses in copper(I) and copper(II) sulfide nanoparticles
Springer Science and Business Media LLC - Tập 35 - Trang 89-94 - 1999
A. I. Kryukov, S. Ya. Kuchmii, A. V. Korzhak, N. N. Zinchuk, A. E. Raevskaya, A. L. Stroyuk
The spectral and semiconductor properties of copper(I) and copper(II) sulfides in aqueous solution were studied. The colloids studied display quantum-sized effects. Two types of optical transitions, namely, indirect band-band and intraband transitions, are responsible for light absorption by the nanoparticles in the visible range.
Molecular models of aluminum hydroxide
Springer Science and Business Media LLC - Tập 27 - Trang 411-413 - 1991
A. G. Grebenyuk, Yu. I. Gorlov, A. A. Chiko
A method is presented for taking into account the boundary conditions in cluster models of crystal structures containing aluminum atoms in the octahedral oxygen environment. The method of modified neglect of diatomic overlap (MNDO) was used to calculate energy and geometric characteristics of molecular models of the elementary layer of the aluminum hydroxide crystal.
Resonant Optical Phenomena in Heterogeneous Plasmon Nanostructures of Noble Metals: A Review
Springer Science and Business Media LLC - Tập 56 - Trang 67-110 - 2020
I. M. Krishchenko, É. G. Manoilov, S. A. Kravchenko, B. A. Snopok
The interaction of electromagnetic radiation with ordered and disordered arrays of noble metal nanoparticles, leading to the excitation of various modes of surface plasmon states in them, is analyzed. The dipole localized surface plasmon resonance in isolated nanoparticles and the influence of various size effects on its optical response are considered. The effect of dipole-dipole interaction betw...... hiện toàn bộ
Nature of the conduction band in polypeptide chains
Springer Science and Business Media LLC - Tập 15 - Trang 109-115 - 1979
I. I. Ukrainskii, S. L. Mironov
Effect of nonvalence interactions on the orientation of the phenyl ring on a tetracoordinated phosphorus atom
Springer Science and Business Media LLC - Tập 19 - Trang 75-77 - 1983
O. A. Raevskii, I. O. Umarova, E. N. Tsvetkov
Heterophase synthesis of the high-porosity metal–organic framework compound copper(II) benzenetricarboxylate and its composite with phosphotungstic acid
Springer Science and Business Media LLC - Tập 49 - Trang 130-134 - 2013
S. P. Gavrish, Ya. D. Lampeka
We show that the metal–organic framework (MOF) material Cu3(BTC)2 can be synthesized in quantitative yield by reaction of 1,3,5-benzenetricarboxylic acid with copper(II) hydroxide in an aqueous/alcoholic medium at room temperature. The material obtained is characterized by high values of the specific surface area (1660 m2/g, BET) and the pore volume (0.69 cm3/g). We demonstrate the applicability o...... hiện toàn bộ
Autoionic mass spectra of organic substances. Amines
Springer Science and Business Media LLC - - 1974
I. Z. Korostyshevskii, I.V. Goldenfeld, M. M. Aleksankin, I. P. Vatlina, L. I. Fileleeva
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