The excitation energies and oscillator strengths of transitions in the helium atom (as a test system) and carbon dioxide and
ethylene molecules are calculated by a modified equation-of-motion method with effective account of the most important polarization
effects, including the 2p−2h (two particles-two holes) interactions, in the quasiparticle approximation of the density functional.
Two different types of the effective potential of the partile-hole polarization interaction are used. The accuracy of the
calculations is sensitive to the type of the potential. It is shown that the account of the polarization corrections for the
2p−2h effects is of fundamental importance since it contributes up to 30% to the values of the excitation energies and oscillator
strengths.
Odessa Institute of Hydrometeorology. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 4, pp. 615–622, July–August, 1995.
Translated by I. Izvekova 相似文献
New molybdenum(VI) complexes with N-monoalkylsubstituted hydroxylamines have been synthesized and studied. The structure of [MoO2(C2H5NHO)2] and [MoO2(i-C3H7NHO)2], whose distinguishing feature is the bidentate chelate coordination of the ligand to molybdenum with the formation of the three-membered NMoO chelate ring, has been determined by X-ray diffraction. 相似文献
Transesterification of phosphorus-containing esters of boric acid with glycols leads to formation of polyols, the promising antipyrenes. Structure and reactivity of the oligomeric boron-containing polyols are studied. 相似文献
The reaction of the tetranuclear cluster Pd4(CO)4(OOCCF3)4 witho-nitrosotoluene afforded the Pd11-containing complex [o-(NO)(CH2)C6H4]2Pd2(μ-OOCCF3)2. The elimination of CO2 and the formation of organic products of transformation of tolylnitrene species (azotoluene, ditolylamine, and tolylisocyanate)
were observed in the course of the reaction. The title complex was characterized by IR and1H NMR spectroscopy. Its structure was established by X-ray diffraction analysis. It was suggested that the reaction proceeds
through intermediate formation of nitrene complexes.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 1, pp. 147–150, January, 2000. 相似文献
A series of polymethine thiopyrylium dyestuffs of symmetrical and unsymmetrical structure, containing one to fourtert-butyl groups, has been synthesized from 6-tert-butyl-2-(p-tert-butylphenyl)-4-methyl-, 4,6-di(tert-butyl)-2-methyl-, and 6-tert-butyl-2,4-dimethyl-1-benzothiopyrylium perchlorates. 相似文献
O-Sialylation of a substituted indolin-3-one under phase-transfer catalysis conditions, which does not occur when N-acetylsialyl chloride is used, proceeds with N,N-diacetylsialyl chloride as the glycosyl donor. A study using dynamic light scattering of solutions of both sialyl chlorides under conditions close to the conditions used for glycosylation showed a difference in the correlation radii of light scattering particles in such solutions. This suggests that the introduction of an additional N-acetyl group into the sialyl chloride significantly alters the structure of the supramers of glycosyl donor, which apparently have an increased accessibility of individual molecules for the attack by a nucleophile, which increases its reactivity.
Lymphocytes from healthy donors and leukemic cells of patients with acute B-lymphoblastic leukemia (BALL-1) and acute myeloid leukemia were exposed to nanoparticles bearing magnetic (Zn-67) and nonmagnetic (total isotope pool) nuclei of zinc. The values of the corresponding magnetic isotope effects determined as the ratio of LD50 magnitudes of preparations with magnetic and nonmagnetic zinc isotopes were 0, 3.5, and 1.5. Morphological studies using confocal and fluorescence microscopy showed apoptotic death of cells with the preparations; as well, there was an increase in the cell aggregation and better aggregation of nanoparticles in the case of 67Zn-NP, which resulted in a decrease of cytotoxicity. However the magnetic isotope effect was observed even in the case of aggregation. 相似文献
Binuclear heterometallic complexes (??2-bpy)CoLn(Piv)5(H2O), (??2-bpy)NiLn(Piv)5(H2O), and (??2-bpy)CuLn(Piv)5(HPiv) (Ln = Sm or Gd, Piv- is the pivalate anion) were synthesized. A comparative study of the structural characteristics and the thermolysis of the resulting compounds was performed. 相似文献
The geometry of a system of two partial differential equations containing the first and second partial derivatives of two
functions in two independent variables is studied by using the Cartan method of invariant forms and the group-theoretic method
of extensions and enclosings due to G. F. Laptev (for finite groups) and A. M. Vasil’ev (for infinite groups). Systems of
quasilinear equations with the first and second partial derivatives of two functions u and v in two independent variables x and y are classified. 相似文献