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Ab initio calculations presented in this work are performed to investigate the geometry, interaction energy and bonding properties of binary complexes formed between neutral ethanol and tetracene molecules. Two different geometries were applied for the study. The interaction energies between molecules in the complex posses minimum at the distance of about 3.6 Å among oxygen atom in ethanol and the...
Application of the method of quantum-mechanical calculations allowed for studies of variability of interactions between molecules of ethanol and tetracene. Entanglement of quantum states is seen during calculations in two ways: as a change of electric dipole moment and as an increase of the basis set superposition error (BSSE) with decreasing distance between molecules under study. There are observed...
Hole mobility in the polycrystalline layers of anthrone and anthraquinone differs in one order of magnitude in spite of nearly the same crystalline structure. The origin of this difference was determined with use of the quantum-mechanical calculations carried out at the density functional theory level using the B3lYP functional in conjunction with the 6-311++G(d,p) basis set. Based on theses calculations,...
The electronic structure of anthrone and anthraquinone molecules in the gas state and in the simulated crystal unit cell were calculated with time dependent-density functional theory (TD-DFT) method. The values of dipole moment of single molecule and of single crystal unit cell were also determined with TD-DFT method. The results of TD-DFT were compared with known crystal structures of both compounds...
Complex analyzes were made using methods of molecular quantum mechanics to investigate the effect of the dipole moment of the molecule carrier drift mobility in polycrystalline layers composed of anthrone and anthrachinone molecules. The differences in the measured mobility values seems to be originated in the variations of the geometry of the frontier orbitals rather than the differences inherent...
The results of studies of physical properties of solid neon with the help of the reduced, all-neighbours approximation of the self-consistent phonon theory are presented. The interatomic interactions are described by the generalized Buckingham, Lennard-Jones and Morse self-consistent potentials. The parameters of these potentials in highest approximation with the number of nearest-neighbours are determined...
The application of the self-consistent phonon theory (SCPT) formulated by Plakida and Siklós on the basis of the double-time Green's function method to the atomic crystals: rare gas solids (RGS), quantum crystals (QC) and metallic crystals (MC) is discussed. The special attention is given in theoretical investigation of the dynamic, thermodynamic and elastic properties of fcc and bcc structures using...
The results of studies of elastic properties of Ni fcc lattice obtained with the help of the reduced all neighbours approximation of the self-consistent phonon theory are presented. The results of calculations of the temperature variations of the isothermal elastic constants, bulk modulus and coefficients of anisotropy, obtained in terms of the classical and generalized version of the Morse self-consistent...
In oue earlier paper we studied the dynamic and thermodynamic properties of some metallic f.c.c crystals using as a model of lattice dynamics the reduced second order approximation of the self-consistent phonon theory (RSOSCPT) developed by Plakida and Siklós. Interatomic interactions were described in terms of the generalized Buckingham, Lennard-Jones and Morse pair potentials. In the present paper...
Using as the model of lattice dynamics the reduced second-order approximation of the self-consistent phonon theory based on the thermodynamic double-time Green's function method the dynamic and thermodynamic properties of the h.c.p. solid helium in the vicinity of dynamical instability point are investigated. The results of calculations of the pressure dependence on the limiting temperature of the...
The results of studies of the temperature and pressure variations of the thermodynamic functions and elastic properties of b.c.c. He-3 and h.c.p. He-4 in the reduced second-order approximation of the self-consistent phonon theory are given. The system of self-consistent equations is solved for the (exp,m) Buckingham, (n,m) Lennard-Jones and the (exp,exp) Morse renormalized potentials as the models...
On the basis of the reduced second order self-consistent phonon approximation the dynamic, thermodynamic and elastic functions of solid helium are computed and compared with available experimental data. The system of self-consistent equations is solved for the (exp,m) Buckingham, (n,m) Lennard-Jones and the (exp,exp) Morse interatomic potentials.
The elastic properties of f.c.c. 20Ne are computed using the reduced second-order self-consistent phonon approximation. The results of calculations of the temperature and pressure variations of the isothermal bulk modulus, elastic constants and coefficients of anisotropy obtained with the help of the (exp.m) Buckingham, (exp, exp) Morse and (n, m) Lennard-Jones self-consistent potentials are given...
Using the self-consistent phonon theory based on the thermodynamic double-time Green's function method the thermodynamical and dynamical stability conditions of f.c.c. crystal lattice are investigated. The results of calculations of the pressure variations of the limiting temperature of stability and selected thermodynamic properties of solid neon near the limit of stability obtained with the help...
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