-
Article
Calculation of molecular orbitals of complex molecules
-
Article
Calculation of the molecular orbitals of complex molecules
-
Article
The choice of the optimal basis set for the 4th period atoms from Cu to Kr in SCF LCAO MO calculations on complex inorganic molecules
-
Article
Electron structure of the oxides and oxyanions of nontransition elements
-
Article
Electron structure of the oxides and oxyanions of nontransition elements
-
Article
Electron structure of the oxides and oxyanions of nontransition elements
-
Article
Calculation of rate constant for electron transfer between MnO 4 − and MnO 4 2−
-
Article
Molecular orbitals of Si2O 7 6− , Si3O 10 8− , etc., and mixed (B,Al,P,Si) m applied to clusters and X-ray spectroscopy data of silicates
The Si, Al LII, III and OKα emission and quantum yield spectra were obtained for 24 silicates. It was found that in minerals of a homogeneous anion composition the Si LII, III line has double-humped structure, an...
-
Article
Model investigation of electronic structure of some silicate clusters by DVM-X α
The results of the DVM-X α calculations of some silicateforming clusters [XO4], [XO6], [O3SiOXO3], where X=Be, B, Mg, Al, Si, P, Ti, Mo etc., are presented. It is shown that in spite of the complexity of clusters...
-
Article
Anomeric effect and structure of Si(OH)4 and related molecular systems
By the ab initio SCF MO LCAO method in a 3-21G basis and in the valence approximation of MNDO, the structure and conformation of Si(OH)4 and related systems have been investigated. The results are judged from the...
-
Chapter
Survey of Quantum Chemistry and Methods Used to Calculate the Electronic Structures of Minerals
In recent years there has been a rapid growth in the applications of computational quantum chemistry to mineralogy. Band structure and molecular orbital calculations are being used to understand mineral spectr...
-
Chapter
Molecular Mechanisms of Proton Ordering and Formation of Ferroelectric Properties in Systems with 3D, 2D, and 0D Hydrogen Bond Networks
Molecular mechanisms of proton-proton coupling are treated from the viewpoint of applications to the microscopic theory of H-bonded ferro- and antiferroelectrics. The different mechanism contributions to the c...
-
Chapter
Quantum-Chemical Approach to Zero-Dimensional Antiferroelectrics and Quantum Paraelectrics of the K3H(SO4)2 Family
The application of different quantum-chemical methods to the evaluation of coupling parameters of the Ising model (Jij) is treated for the TKHS family crystals. Two approaches to the Jij parameter evaluation are ...
-
Article
Proton–Proton Coupling Mechanism and Properties of “Zero-Dimensional” Materials of the K3H(SO4)2Group
-
Article
Hydrogen Atom Tunneling in a Fluorene–Acridine System: Effect of the Reactant Reorganization
A number of two-dimensional potential-energy surfaces are calculated for the hydrogen atom transfer in a fluorene–acridine system at different distances between the reactants. An optimum reactant configuration...
-
Article
Anomalous values of 〈Ŝ2〉 before and after annihilation of the first spin contaminant in UHF wave function
We present a number of molecular systems for which the average values 〈Ŝ2〉 before and after annihilation of the first spin contaminant in the wave function of the unrestricted Hartree-Fock method are anomalously ...
-
Article
Tautomerism of peroxyacetic acid derivatives: a quantum chemical study
The electronic and molecular structures and the relative stabilities of organic peracids X=C(R)-COOH and their cyclic tautomers, dioxiranes ...
-
Article
The Role of Multicenter Hydrogen Bonds in Peracetic Acid Isomerization to the Corresponding Dioxirane
-
Article
Extremal isotopic dependence of structural phase transitions in H-bonded materials: One problem in solid state quantum chemistry
Using quantum-chemical models and calculation methods for microscopic theory of order disorder structural phase transitions in H-bonded solids is considered based on previous works. The general approach is dis...
-
Article
Quantum chemistry of hydrogen-bonded materials. Ferroelectrics and antiferroelectrics
Some aspects of application of quantum chemical approaches and methods in the microscopic theory of hydrogen-bonded ferroelectrics and antiferroelectrics, as well as their deuterated analogs, were reviewed in ...
