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DENSITY FUNCTIONAL THEORY: ESTIMATION OF NUCLEAR QUADRUPOLE MOMENTS OF SOME NUCLEI // Tomsk State Pedagogical University Bulletin. 2003. Issue 4 (36). P. 36-39

The Becke's hybrid method with the different correlation functionate has been used for the calculation of nuclear quadrupole coupling constants (NQCC) for the large number of molecules containing 9 various quadrupole nuclei. Electric field gradients were calculated at various ievels of DFT approach: B3LYP/ 6-31+G(df,pd), B3LYP/cc-pVTZ, BHandHLYP/aug-cc-pVTZ, B3LYP/3-21G(d). The nuclear quadrupole moments of oxygen, fluorine, chlorine, nitrogen, boron, aluminum, arsenic, niobium and antimony isotopes v/ere calibrated

Analysis of Hyperfine Interactions in Gold, Copper, and Silver Compounds // Tomsk State Pedagogical University Bulletin. 2004. Issue 6 (43). P. 23-28

The hybrid Baker’s method together with the cor-relative functional by Lee, Young and Parr was used for constants calculation of the quadric field interaction of the compound sets of cooper, silver and gold. The results were compared with the data of microwave spectroscopy in the gas phase. The authors analyzed the quality of calculation with the use of pseudo-potential and widened basis conditions for cooper compounds. On the base of Messebauer spectroscopy and the aforementioned calculation of the input of the atom orbit of gold and the importance of Messenbauer chemical shift

Investigation of Donor-Acceptance Connection in the Compounds of the Third Group Elements (Main Subgroup) in Approach of Natural Orbit Connection // Tomsk State Pedagogical University Bulletin. 2004. Issue 6 (43). P. 28-33

The analysis of an electronic structure of the boron and aluminum halogenide complexes was carried out on the basis of the density functional theory. The parameters of NQR spectra calculated with use all electronic basic set compared with the experimental values. Is found out, that NQCC of the quadrupole atoms calculated on the base of the extended basic set is in an insignificant deviation from the experimental values. The bonding of an element - chlorine and element - ligand in complexes with use natural orbital bond was analyzed

ESTIMATION OF BIOCHEMICAL ACTIVITY OF MIRE ECOSYSTEMS WITH USING CLUSTER-ANALYTICAL METHOD // Tomsk State Pedagogical University Bulletin. 2009. Issue 6 (84). P. 112-116

The work makes analysis of the regularities of sharing of the separate groups of microorganisms in oligotrophic mires of West Siberia with using cluster-analytical method. The relationships between characteristic, regimes of oligotrophic mires and activity of the biochemical processes are revealed.

Keywords: peat mire, peat formation, biochemical processes, microflora, cluster analysis

ANALYSIS OF THE CHEMICAL BOND IN THE METALLOCENES USING DENSITY FUNCTIONAL THEORY METHODS // Tomsk State Pedagogical University Bulletin. 2013. Issue 8 (136). P. 154-160

The paper presents the optimization of the molecular geometry of metallocenes by two different density functionals. The resulting structural and spectral data are compared with the experimental values. The conclusion is based on the calculation method of the natural valence orbitals of the value of the magnitude of the donor-acceptor and dative interactions in the formation of metallocenes. Following the procedure of decomposion of the energy, the values of the ionic and covalent character of bonds between the metal and carbon atoms were calculated.

Keywords: density functional theory, metallocenes, ionic and covalent character of bonds