Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.     

Dielectric relaxation in polar nematic liquid crystals

The relationship between the complex dielectric permittivity tensor of a polar nematic liquid crystal and the autocorrelation matrix for the permanent dipole moment of a molecule is obtained. The theory is applicable to the whole frequency range which characterizes orientational relaxation in liquid crystals (up to ∼ 5 THz). The models of rotational diffusion and extended rotational diffusion in a mean field nematic potential are used to evaluate the dielectric absorption and dispersion in nematics.     

Feature of the magnetotransport of a quasi-one-dimensional electrons on the superfluid helium

The magnetotransport in a nondegenerate quasi-one-dimensional (Q1D) electron system over superfluid helium has been investigated experimentally. The measurements are performed in the presence of a perpendicular magnetic field B up to 2.6 T in the temperature range T=0.48–2.05 K in the system of conducting channels of 100–400 nm width. It is shown that the value of longitudinal magnetoresistance ρ_xx increases with B. In the electron-gas scattering region (T>0.9 ), the behaviour of ρ_xx agrees with classical Drude law. In the quantum transport regime, the self-consistent Born approximation (SCBA) theory for a 2D electron system over liquid helium describes the experimental data qualitatively. The deviation due to the difference of the experimentally studied Q1D system of the electrons in a parabolic potential well differs from theoretically analysed one. The experimental data agree with the theoretical calculation for the Q1D electron system at the weak magnetic field and the low temperature.

The negative magnetoresistance of the conducting channels has been observed in both the gas- and the ripplon-scattering region. These effects have been explained by weak carrier localization on the gas atoms at high temperature and by display of the quantum magnetotransport features in a mesoscopic system at low temperature.     

Influence of the defect structure on the electrical conductivity of Pb5Ge3O11 single crystals at high temperatures

The impedance spectra of Pb₅Ge₃O₁₁ single crystals are measured in the frequency range from 5 Hz to 13 MHz at temperatures of 600 to 800 K in dry air and in a dry or wet nitrogen gas. It is found that the temperature and the gas composition significantly affect the electrical properties of the compound. The data obtained are used to discuss the origin of crystal lattice defects and their influence on charge transfer. It is concluded that the conduction is mixed in character (p-type electronic and ionic due to oxygen ions). The proton conduction is shown experimentally to be feasible. The possible mechanisms of proton transport in Pb₅Ge₃O₁₁ are discussed.     

Influence of concentration on the activation energy for diffusion in polymer-solvent systems

The self-diffusion of benzene, toluene, and ethylbenzene in polystyrene have been analyzed using the Vrentas/Duda free-volume diffusion model. Diffusion coefficient predictions suggest an exponential concentration dependence of the activation energy required to overcome attractive forces, E. Without the use of any diffusion data approximating E as zero over the entire concentration range yields self-diffusion coefficient predictions which are in good agreement with experimental data. © 1992 John Wiley & Sons, Inc.     

Anomalous behavior of conductivity of the confined Q1D electron system over liquid helium

Conductivity of electrons in a quasi-one-dimensional (Q1D) system over liquid helium in narrow channels with the parabolic profile of the potential well has been investigated at temperature T, from 0.4 to 1.8 K, for different driving electric fields and radius of channel curvature. The interval of linear electron densities varied from 2.18×10³ up to 1.7×10⁶ cm⁻¹.

The inverse mobility (1/μ_eff) in the electron-ripplon scattering region at the high linear densities of charges in the channel increases with temperature decreasing. This anomalous behavior of the electron transport in the low-temperature region has been explained by either the electron ordering or the polaronic effects in confined conducting channels. The nonlinear behavior of the electron velocity as a function of a driving electric field is supposed to be due to Breg–Cherenkov radiation of the ripplons. The radiation occurred if the velocity of electrons in the channel approaches to the critical value.