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Article
PROJECTION OF SINGLE-DETERMINANT SOLUTIONS OF SPIN-POLARIZED SELF-CONSISTENT FIELD EQUATIONS IN THE BASIS SET OF SPIN-PAIRED ORBITALS
A new scheme is presented for obtaining a pure spin state for the one-determinant wave function built on Hartree–Fock or Kohn–Sham orbitals. In this scheme, the unrestricted determinant is expanded in restrict...
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Article
Effect of oxygen adsorption on the surface plasmon resonance of oxide-supported silver nanoparticles
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Article
Peculiarities of the electronic spectra of model Cu-Zn catalysts of methanol synthesis in the oxidized and reduced states
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Article
Quantum-chemical analysis of the CuCl2 molecule
This paper reports on quantum-chemical analysis of the linear structure of CuCl2 by Hartree-Fock (HF) and density functional theory (DFT) methods and also by time-dependent HF (TD HF) and DFT (TD DFT) techniques....
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Article
Molecular mechanism of direct alkene oxidation with nitrous oxide: DFT analysis
Reaction paths are calculated by the DFT method in the B2LYP/6-31G* approximation for direct oxidation of cyclohexene and butene with nitrous oxide into carbonyl compounds. Two possible reaction channels diffe...
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Article
Modeling Active Centers in Ammonia Synthesis. DFT Study of Dissociative Adsorption of N2 on Ru Clusters
Models of possible active centers (AC) of nitrogen adsorption on ruthenium clusters are suggested. An AC is represented by a labile Run (n = 6, 7) cluster stabilized in carbon nanotubes. Nanotubes are modeled by ...
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Article
Nest Defect as the Site of Stabilization of Transition Element Ions Implanted in High-Silica Zeolites. Cluster Calculation of Fe(II) and Fe(III) Ions Entrapped by the Zeolite Matrix
Cluster calculations of the structure of the nest defect in zeolites were carried out by the density functional theory (DFT) method. The hydroxyl groups of the defect form an ordered structure stabilized by hy...
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Article
Oxygen diffusion through the Ag(111) surface: A quantum chemical study by the NDDO/MC method
Atomic forms of oxygen on the (111) face of metallic silver are studied by the NDDO/MC semiempirical method. The surface (above the octahedral void) and subsurface (within the void) positions of oxygen between...
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Article
On the molecular models of lewis acid sites on the surface of γ-Al2O3 and in zeolites: a density functional study of CO adsorption
Adsorption complexes of CO-Lewis acid sites with 3- and 5-coordinated Al3+ are modeled by the density functional method using the cluster approach. Cluster models of the site with 4-coordinated Al3+ on the surfac...
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Article
Modeling the photoelectron spectra of the valence O2p-band of zinc oxide by the Xα-scattered wave method
The photoelectron spectra (PES) of the valence O2p-band of zinc oxide are modeled by Xα-scattered wave cluster calculations in a wide range of incident quantum energies hv (from 30 to 150 eV and 1253.6 eV). Fo...
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Article
Theoretical analysis of thermally stable adsorption forms of oxygen on silver
Theoretical analysis of the properties of oxygen in the surface layer of silver is performed in a cluster approximation. The oxygen molecule is placed in an octahedral cavity of the Ag14 cubic cluster. The O2/Ag1...
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Article
X α-SW calculation of the XANES spectra of molybdenum in NiMoO4 and MoO3 crystals
Disadvantages of the modeling of the nearest crystal environment by a traditionally charged cluster for an atom with essentially covalent bonds are demonstrated by a comparison between the numerical and experi...
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Article
Geometry of the oxygen environment of molybdenum in NiMoO4 crystals
XANES and EXAFS data for molybdenum in NiMoO4, Na2MoO4(2H2O), and MoO3 crystals are reported. Analysis of this information and the results of numerical simulations suggest the octahedral oxygen environment of mol...
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Article
Coordination behavior of the core and valence levels of low-coordinated oxygen ions on the surface of magnesium oxide
For low-coordinated (N=2,3,4,5) oxygen ions on the surface and in the bulk of magnesium oxide, the behavior of the core O1s- and valence O2s-, O2p-levels is considered. The MgO 6 ...
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Article
Quantum chemistry and spectroscopy of highly excited states of coordination compounds
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Article
Continuum states, xanes, and EXAFS for VO4 3−, CrO4 2−, and MnO4 −
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Article
SCF Xα-SW calculations of XANES and EXAFS of Pt atom in chloride complexes
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Article
Xanes for Pd and Pt in square and octahedral chloride complexes
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Article
Xα continuous program for calculating continuous solutions to Xα equations by the scattered-wave method
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Article
The electronic structure of nickel oxide
