Accounting for correlations with core electrons by means of the generalized relativistic effective core potentials: Atoms Hg and Pb and their compounds

A way to account for correlations between the chemically active (valence) and innermore (core) electrons in the framework of the generalized relativistic effective core potential (GRECP) method is suggested. The "correlated" GRECP's (CGRECP's) are generated for the Hg and Pb atoms. Only correlations for the external twelve and four electrons of them, correspondingly, should be treated explicitly in the subsequent calculations with these CGRECP's whereas the innermore electrons are excluded from the calculations. Results of atomic calculations with the correlated and earlier GRECP versions are compared with the corresponding all-electron Dirac-Coulomb values. Calculations with the above GRECP's and CGRECP's are also carried out for the lowest-lying states of the HgH molecule and its cation and for the ground state of the PbO molecule as compared to earlier calculations and experimental data. The accuracy for the vibrational frequencies is increased up to an order of magnitude and the errors for the bond lengths (rotational constants) are decreased in about two times when the correlated GRECP's are applied instead of earlier GRECP versions employing the same innercore-outercore-valence partitioning.Comment: 12 pages, 4 tables, the text of the paper was significantly improve

May 12 1997 Cme Event: I. a Simplified Model of the Pre-Eruptive Magnetic Structure

A simple model of the coronal magnetic field prior to the CME eruption on May 12 1997 is developed. First, the magnetic field is constructed by superimposing a large-scale background field and a localized bipolar field to model the active region (AR) in the current-free approximation. Second, this potential configuration is quasi-statically sheared by photospheric vortex motions applied to two flux concentrations of the AR. Third, the resulting force-free field is then evolved by canceling the photospheric magnetic flux with the help of an appropriate tangential electric field applied to the central part of the AR. To understand the structure of the modeled configuration, we use the field line mapping technique by generalizing it to spherical geometry. It is demonstrated that the initial potential configuration contains a hyperbolic flux tube (HFT) which is a union of two intersecting quasi-separatrix layers. This HFT provides a partition of the closed magnetic flux between the AR and the global solar magnetic field. The vortex motions applied to the AR interlock the field lines in the coronal volume to form additionally two new HFTs pinched into thin current layers. Reconnection in these current layers helps to redistribute the magnetic flux and current within the AR in the flux-cancellation phase. In this phase, a magnetic flux rope is formed together with a bald patch separatrix surface wrapping around the rope. Other important implications of the identified structural features of the modeled configuration are also discussed.Comment: 25 pages, 11 figures, to appear in ApJ 200

Dirac-Kronig-Penney model for strain-engineered graphene

Motivated by recent proposals on strain-engineering of graphene electronic circuits we calculate conductivity, shot-noise and the density of states in periodically deformed graphene. We provide the solution to the Dirac-Kronig-Penney model, which describes the phase-coherent transport in clean monolayer samples with an one-dimensional modulation of the strain and the electrostatic potentials. We compare the exact results to a qualitative band-structure analysis. We find that periodic strains induce large pseudo-gaps and suppress charge transport in the direction of strain modulation. The strain-induced minima in the gate-voltage dependence of the conductivity characterize the quality of graphene superstructures. The effect is especially strong if the variation of inter-atomic distance exceeds the value a^2/l, where a is the lattice spacing of free graphene and l is the period of the superlattice. A similar effect induced by a periodic electrostatic potential is weakened due to Klein tunnelling.Comment: 11 pages, 8 figure

Simulator of fuel cells characteristics on the basis of the semiconductor converter

The results of development and research of the simulator of fuel cells characteristics based on the operated pulse converter with direct current and digital alarm processor have been considered. The electrochemical model of fuel cell considering its static and dynamic characteristics is incorporated in the algorithm of the processor work. The specified simulator has on loading terminals the same characteristics of output capacity as a real system. It allows abandoning the use of both the elements and expensive accompanying systems at stages of research, design and realization of independent systems of power supply on the basis of fuel cells

Magnetization dynamics of two interacting spins in an external magnetic field

The longitudinal relaxation time of the magnetization of a system of two exchange coupled spins subjected to a strong magnetic field is calculated exactly by averaging the stochastic Gilbert-Landau-Lifshitz equation for the magnetization, i.e., the Langevin equation of the process, over its realizations so reducing the problem to a system of linear differential-recurrence relations for the statistical moments (averaged spherical harmonics). The system is solved in the frequency domain by matrix continued fractions yielding the complete solution of the two-spin problem in external fields for all values of the damping and barrier height parameters. The magnetization relaxation time extracted from the exact solution is compared with the inverse relaxation rate from Langer's theory of the decay of metastable states, which yields in the high barrier and intermediate-to-high damping limits the asymptotic behaviour of the greatest relaxation time.Comment: 32 pages, 5 figures. The paper has been revised and new results added (e.g., Fig. 5