V. N. Cherepanov

V. N. Cherepanov
National Research Tomsk State University · Department of Optics and spectroscopy

PhD

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149
Publications
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Publications

Publications (149)
Article
A comparison of the structure and properties of 47HNM, 40HNU and 67KN5B alloys possessing superplasticity is performed. It is shown that during superplastic deformation in the grain-boundary layers of these alloys the systems of tetrahedral close-packed clusters with Frank-Kasper structures are formed. The use of cluster models allows attributing t...
Article
The magnetically induced ring-currents and magnetic susceptibility have been calculated for the series of biphenylene sheets and biphenylene nanoribbons with armchair and zigzag edges with hydrogen atoms, as well as...
Article
The series of nanorings based on Zn-porphyrins and tetraoxa-isophlorins in different oxidation states (Q = 0, 2+, 4+, 6+) have been studied studied computationally at density functional theory level (DFT) using BHandHLYP functional combined with def2-SVP basis sets. Magnetically induced ring currents of nanorings have been calculated using the GIMI...
Article
A theoretical method for calculating rate constants for internal conversion (IC), intersystem crossing (ISC) and radiative (R) electronic transitions is presented. The employed method uses temperature-dependent quantum Green’s functions, which give the opportunity to consider almost any nth-order polynomial perturbation operator and the influence o...
Article
Full-text available
We have developed a new methodology for calculating contributions to the rate constants ( k IC ) of internal conversion that are induced by external electric ( k IC-E ) or magnetic ( k IC-M ) fields.
Article
This study explores the impact of substituents (ethoxycarbonyl, mesityl, benzyloxycarbonyl, 2,4,5,7-tetramethylnaphthyl-1, and N-benzylformylamil) in a series of porphyrin derivatives on the internal conversion rate constant k IC between the excited electronic singlet states S1 and S2. It was shown that k IC increases from 1.17·108 s-1 for free por...
Article
Classical consideration of internal conversion (IC) is one step process with the nonadiabatic coupled operator within the first order perturbation theory between the initial and final electronic states. We suggest considering the IC as the second order two step process with the electric dipole operator (d). Within this approximation the initial sta...
Article
Full-text available
Magnetically induced ring currents, aromaticity, as well as polarizability and second hyperpolarizability of the metallocenothiaporphyrins with transition metals of group VIII (Fe, Ru) and isoelectronic cations of group IX (Со + , Rh +) and metallocene-containing annulenes ((C 5 H 5) 2 М[n = 18-24] where M is Fe, Co +) have been studied computation...
Article
Full-text available
Quantum-chemical calculations of the magnetic properties (magnetically induced ring-current strength, magnetizability) of even-and odd-number cyclo[n]carbons (n = 10-34) were carried out. The total energy of the studied molecules as a function of the external magnetic field was found for the first time. The obtained dependences predict correctly th...
Article
A novel method for calculating rate constants for internal conversion (kIC) that simultaneously accounts for Duschinsky, anharmonic and Herzberg-Teller effects has been developed and implemented. This method has been applied to robust planar molecules like tetraoxa[8]circulene (4B), free-base porphyrin (H2P) and pyrometene (PM567) with small Duschi...
Article
Using the method of the density functional theory (DFT/B3LYP/6-31G(d,p)), the vibrational absorption and emission spectra of bifluorene and terfluorene molecules are calculated. A good agreement is obtained between the model and experimental spectra. The vibrational promoting modes forming a vibronic progression in the emission bands are determined...
Article
The magnetically induced current-density susceptibility tensor (CDT) of the lowest singlet and triplet states of the metallocenothiaporphyrins, where the metal is V, Cr, Mn, Fe, Co, Ni, Mo, Tc, Ru, or Rh, have been studied with the gauge-including magnetically induced currents (GIMIC) method. The corresponding compounds containing V, Mn, Co, Tc or...
Article
Full-text available
The processes of ordering and structuring of particles in a magnetic fluid (MF) arise in three cases: interactions of magnetic particles, internal forces of liquid and an external magnetic field of constant or variable magnitude. Processes of magnetic particles ordering in a magnetic fluid by interaction an external field are considered, and thresh...
Article
A fast method for estimating nonadiabatic coupling matrix elements (NACME) and rate constants for internal conversion (kIC) is presented. The method based on Plotnikov’s theory requires only calculations of the electronic wave functions and the corresponding electronic excited energies. Computationally expensive calculations of the derivatives of t...
Article
The density functional method (DFT/B3LYP/6-31G(d,p)) was used to calculate the vibrational absorption and emission spectra of bifluorene and terfluorene molecules. Good agreement was obtained between the model and experimental spectra. Vibrational promoting modes that form a vibronic progression in the emission band are determined.
Article
Full-text available
A new method for calculating internal conversion rate constants (kIC), including the anharmonic effects, and using the lagrangian multiplier technique, is proposed. The deuteration effect on kIC was investigated for naphthalene, antracene, free base porphine (H2P) and tetraphenylporpyirn (H2TPP). The results show that anharmonic effects are importa...
Article
The results of theoretical studies of energy transfer from the exciplex of TCTA and Bphen molecules to CaZrO3, SrZrO3, and BaZrO3 perovskites are presented. As a result, the molecular structure of TCTA/Bphen exciplex is determined. A computational scheme is proposed that allows the efficiencies of energy transfer from the exciplex to perovskites to...
Conference Paper
We present Dielectric properties of Fe and Ti oxides nanoparticles (NPs) measured by THz-TDS. The NPs were obtained via ns pulsed laser ablation (PLA) of the metals in air and water and were annealed at different temperatures. In the paper, we exhibit the dependence of absorption spectra on NPs structure: from magnetite to hematite for Fe, and from...
Article
Full-text available
We calculated the cross sections of photolysis of OH, LiO, NaO, KO, HCl, LiCl, NaCl, KCl, HF, LiF, NaF, and KF molecules using quantum chemistry methods. The maximal values for photolysis cross sections of alkali metal monoxides are on the order of 10^-18 cm^2. The lifetimes of photolysis for quiet Sun at 1 astronomical unit are estimated as 2.0*10...
Article
Effective and fast algorithms for calculating rate constants for internal conversion (IC) and intersystem crossing (ISC) in the Franck-Condon and Herzberg-Teller approximations have been developed and implemented. The methods have been employed for calculating IC and ISC rate constants for the pyrromethene-567 dye (PM567), hetero[8]circulene (4B) a...
Article
The paper explores the size and morphology of microparticles of soft magnetic alloys 5BDSR and 82K3HSR and nanoparticles first obtained from these alloys using pulsed laser ablation in gas. The magnetic properties of particles are studied depending on their size, composition and production method.
Article
Quantum chemical calculations of phosphorescence lifetime are performed for the first time by ab initio CC2 and TD-DFT methods for hetero[8]circulenes bearing Si and Ge atoms. According to the results of calculations, a lower value of τphos for tetragermatetrathia[8]circulene (II) originates from two factors: almost 29 times more distorted main mac...
Article
Full-text available
Electronic structure, absorption and emission spectra, aromaticity and photophysical behavior of the recently synthesized tetrasilatetrathia[8]circulene and tetragermatetrathia[8]circulene compounds have been studied computationally. Both compounds demonstrate a specific bifacial aromaticity, which is unusual for hetero[8]circulenes; the inner eigh...
Article
Acetyl protecting groups are commonly used in carbohydrate chemistry. Partially acetylated arylglycosides are not only useful building blocks in syntheses, but they are also substantial for plant metabolism. Nonselective base catalysis is often used for removing the acetyl groups. Even though acid-catalyzed deacetylation might be more selective, it...
Article
Full-text available
Electron microscopy methods were used to study the dimensional characteristics and morphology of microparticles of magnetic soft thread alloys 5BDSR and 82K3KhSR and nanoparticles, first obtained from these alloys by pulsed laser ablation in gas. A comparison was made of the magnetic properties of particles depending on their size, composition, and...
Article
The rate constants of photophysical processes (radiation rate constant, internal conversion rate constant, and quantum fluorescence yield) have been calculated for the tetraoxa[8]circulene molecule by the INDO/S, TDDFT, and CC2 methods. It is confirmed that the doubly degenerate triplet level Т2 and the level Т1 are located below the first singlet...
Article
Our study of the properties of nickel-titanium alloys subjected to external exposure provides a new insight into the origin of the magnetization effect emerging in these alloys. It is shown to be associated with the nonzero magnetic moments of cluster structures formed under these conditions. The calculated mass magnetization agrees well with the e...
Article
The aromaticity of fourteen 3-oxo-verdazyl (1-8) and Kuhn verdazyl (9-14) radicals with the different substituents has been investigated computationally using the gauge-including magnetically induced current-density (GIMIC) method. The strength of local and global diatropic and paratropic ring current have been obtained by performing numerical inte...
Article
Full-text available
A method for calculating the rate constants for internal-conversion (kIC) and intersystem-crossing (kISC) processes within the adiabatic and Franck–Condon (FC) approximations is proposed. The applicability of the method is demonstrated by calculation of kIC and kISC for a set of organic and organometallic compounds with experimentally known spectro...
Article
In the present work we report that acetyl groups of per - acetylated aryl glycosides have different reactivity during the acidic deacetylation using HCl/EtOH in CHCl3,which leads to preferential deacetylation at O-3, O-4 and O-6. Thereby, the one-step preparation of 2-O-acetyl aryl glycosides with simple aglycon was accomplished for the first time....
Article
In this work, the electric multipole moments μα,Θαβ,Ωαβγ,Φαβγδ and the polarizabilities ααβ,Aα,βγ,Eα,βγδ,Cαβ,γδ and the first hyperpolarizability βαβγ for H2S have been calculated at the MP2, CCSD and CCSD(T)/aug-cc-pVXZ (X = T, Q, 5) levels of theory. The multipole moments were extrapolated to the CBS limit. In addition, the electric properties of...
Chapter
The comparison of ab initio calculations with results obtained in the long-range approximation shows that the analytical calculations may be effectively used for description of the interacting energy, dipole moment, polarizability and first hyperpolarizability of the considered interacting molecules for R > ~10 a.u.
Chapter
At present, a lot of fine manuals and books may be recommended to study the theoretical backgrounds of interaction of atoms and molecules [1–11].
Chapter
At present, in spite of the well-known fact that the interaction of atoms and molecules leads to the changing of their multipole moments and (hyper)polarizabilities (Buckingham in Adv Chem Phys 12:107–142, 1967 [1]; Buckingham in Intermolecular interaction: from diatomic to biopolymers. Wiley, New York, pp. 1–68, 1978 [2]; Kielich in Molekularna Op...
Chapter
The methods for computation of molecular polarizability are implemented now in many well-known modern quantum chemical codes. Some of their features will be discussed in the next Section.
Chapter
In order to evaluate the dipole moment, the finite-field method [see Eq. (2. 3. 2)] described by Cohen and Roothaan in (J Chem Phys 43(10):S34–S39, 1) is often employed.
Article
Van der Waals complexes. Well-known, that all atoms and molecules can interact together to form either a new molecule or a molecular cluster[1–10].
Article
Full-text available
We have successfully synthesized magnetic titanium nickelide nanoparticles with equiatomic composition by pulsed laser ablation method. Using transmission electron microscopy and microanalysis was revealed that particles represent the homogeneous conglomerates containing identical amount of Ni and Ti atoms. The magnetization value of nanoparticles...
Book
This brief explains the theory of the interaction-induced electrical properties of van der Waals complexes. It focuses on the interaction-induced electrical dipole moments, polarizabilities and first hyperpolarizabilities of atom-atomic, atom-molecular and molecular-molecular van der Waals complexes.
Article
Full-text available
The paper presents brief information about the establishment and development in Tomsk of high-resolution molecular spectroscopy – the field of science closely related to a study of the optical properties of the atmosphere. The methods and the current state of high-resolution laser spectroscopy and Fourier spectroscopy are described together with ne...
Article
Full-text available
A study of electronic states of LiO, NaO, KO, MgO, and CaO molecules has been performed. Potential energy curves of the investigated molecules have been constructed within the framework of the XMC-QDPT2 method. Lifetimes and efficiencies of photolysis mechanisms of these monoxides have been estimated within the framework of an analytical model of p...
Article
A theoretical and experimental study of electronic states and the absorption spectra of 3-nitroformazan molecules was conducted. The results of the study show that the first electron transition is σ→π-transition, and the second one is π→π-transition. The energies of the transitions calculated using methods RI-CC2 and TDDFT correlate well with the e...
Article
We present new three-dimensional potential energy surface (PES) and dipole momentsurfaces (DMSs) for the CH4–Ar van der Waals system. Ab initio calculations of the PES and DMS were carried out using the closed-shell single- and double-excitation coupled cluster approach with non-iterative perturbative treatment of triple excitations. The augmented...
Article
Full-text available
The technique of calculation of electric multipole moments and higher molecular polarizabilities is described. With the help of high-level ab initio methods (R)CCSD(T) and CCSD(T) with different aug- cc-pVXZ basis sets (X = Q, 5) dipole, quadrupole, octupole, hexadecapole moments and dipole, dipole-quadrupole, dipole-octupole, quadrupole-quadrupole...
Article
Full-text available
Equilibrium geometries of the ground electronic state of anthracene dimers are obtained using the density functional level of theory with the B97D hybrid functional and the TZVP basis set and their electronic absorption spectra are simulated
Article
Magnetically induced current density for tetraazaporphyrins (H2ATP), phthalocyanine (H2Pc), and tetrabenzoporphyrin (H2TBP) molecules has been computed. The calculated current strengths for H2ATP and H2TBP were found to be close to these of free base porphyrin (27 nA/T). The current strengths appeared to have greater value than the same ones for H2...
Article
The static first hyperpolarizability of the van der Waals CH(4) N(2) complex was calculated. The calculations were carried out in the approximation of the rigid interacting molecules for a broad range of intermolecular separations (R = 6-40 a(0) ) and for six configurations at CCSD(T) level of theory using the correlation consistent aug-cc-pVTZ ba...
Article
h i g h l i g h t s " The rate constants of photophysical processes were obtained for considered objects. " The rate constant of internal conversion is greater than the other rate ones. " The matrix elements of spin–orbit coupling operator were obtained using INDO. " The matrix elements of non-adiabatic coupling operator were obtained using INDO. g...
Article
Full-text available
The equilibrium geometry of the ground electronic state of amine derivative of the tetraphenylporphyrin molecule comprising diethylenetriaminepentaacetic acid for the substitute is obtained by the functional density method using the B3LYP functional in the 6-31G (d, p) basis. The electronic absorption spectrum of the molecule in ethanol solution is...
Article
The static first hyperpolarizability of the van der Waals CH4 - N 2 complex was calculated. The calculations were carried out in the approximation of the rigid interacting molecules for a broad range of intermolecular separations (R = 6–40 a0) and for six configurations at the CCSD(T) level of theory using the correlation consistent aug-cc-pVTZ bas...
Article
Full-text available
The molecular photonics of porphyrins are studied using a combination of first-principle and semi-empirical calculations. The applicability of the approach is demonstrated by calculations on free-base porphyrin, tetraphenylporphyrin, and tetrabenzoporphyrin. The method uses excitation energies and oscillator strengths calculated at the linear-respo...
Article
Full-text available
Ethylendiaminetetraacetic acid (EDTA) substituted and diethylenetriaminopentaacetic acid (DTPA) substituted aminated free-base tetraphenylporphyrins (H(2)ATPP) and the corresponding lutetium(III) complexes have been studied computationally at the density functional theory (DFT) and second-order algebraic diagrammatic construction (ADC(2)) levels us...
Article
The interaction potential energy and the interaction-induced dipole moment surfaces of the van der Waals C(2)H(4)-C(2)H(4) complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out using high-level ab initio theory with t...
Article
A new simple power-law model of the pseudopotential is suggested. The parameters of the pseudopotential are determined for ions of the second period of the periodic system. Excited energy levels calculated for these ions using this model demonstrate its convergence. The accuracy of the energy levels calculated for the excited states is
Article
Full-text available
The interaction-induced dipole moment surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations R and configurations in the approximation of the rigid interacting molecules at the MP2 and CCSD(T) levels of theory using the correlation-consistent aug-cc-pVTZ basis set with the basis set super...
Article
The asymptotic model of exchange interactions for calculation of the polarizability of van der Waals complexes is discussed. The model is employed for description of the polarizability of interacting systems when their valence electron shells are weakly overlapped. The analytical expressions for the interaction polarizabilities that include inducti...
Article
Full-text available
The static polarizability surfaces of the van der Waals complex CH(4)-N(2) have been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out at the CCSD(T) and MP2 levels of the theory using the aug-cc-pVTZ basis set with the BSSE corre...
Article
A new physical model for determining the parameters of the two-parameter pseudopotential based on the Heine-Abarenkov approach is proposed, which in fact made it possible to pass to the one-parameter pseudopotential. The pseudopotential parameters are determined for atoms and ions of the second and third periods and Sr II ion. It is shown that the...
Article
Full-text available
The interaction potential energy surface of the van der Waals CH(4)-N(2) complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into...
Article
Full-text available
In this work, it is shown that the value and sign of the asymptotic (at ) dipole moment functions of diatomic molecules being in the ground electronic state are related to the nucleus charge of their united atom. The regularities found in the behaviour of the dipole moment functions are specified by the periodic structure of their united atoms.
Article
The aim of the work is to elucidate the origin of magnetization presence in austenitic Fe86Mn13C steel after dynamic loading.The observation of microstructures in the region of transition from FCC austenitic Fe86Mn13C steel to FK12+FK14 type of Frank–Kasper tetrahedral close packed structure is described. We used the methods of optical microscopy,...
Article
Full-text available
Ab initio calculations of asymptotic dipole moment functions of some diatomic molecules at R → 0 have been carried out. It was achieved that in a range of small internuclear separations, the dipole moment functions of the molecules CO, NO, BF and BeNe for ground electronic states have an additional change of the sign.
Article
Based on the united atom model and the LS-coupling approximation, dipole moment functions were calculated for some diatomic molecules at small internuclear separations R. Families of molecules belonging to united atoms Li(2 S), Na(2 S), B(1 P), Al(1 P), and O(1 D) were considered. It was shown that dipole moment functions at R → 0 satisfy the asymp...
Article
Full-text available
A theoretical approach to calculating the dipole moment function of a diatomic molecule at very small internuclear separations has been suggested. The approach is based on the united-atom model and the LS-coupling approximation. Regularities in the behavior of the dipole moments as functions of the internuclear separation, electronic state, and nuc...
Article
The importance of studying Fe-Mn-C alloys is related to their wide use as constructional materials in mechanical engineering. In this work an effort has been made to elucidate the physical origin of the magnetization in austenitic steels by calculating the electronic structure of grain boundaries. To theoretically investigate the magnetic propertie...
Article
Full-text available
The method to calculate the dipole moment of X2-Y and X2-Y2 dimers as a function of their geometrical parameters is proposed. This method allows taking the internuclear distance in X2 (Y2) molecule into account. Analytical expressions for the dipole moment surface of the complexes are suggested. The method is applied for the calculation of the dipo...
Article
A theoretical approach to calculating the dipole moment function of a diatomic molecule at very small internuclear separations has been suggested. The approach is based on the united-atom model and the LS-coupling approximation. Regularities in the behavior of the dipole moments as functions of the internuclear separation, electronic state, and nuc...
Article
An analytical method to describe tensor components of the dynamic electronic polarizability αii(R,ω) of diatomic molecules as a function of internuclear distance R and the frequency ω of external electromagnetic field is proposed. The method is based on calculations of upper and lower bounds for αii(R,ω). The bounds are calculated using the known f...