Electron Density-based Estimation of Diradical Character: An Easy Scheme for DFT/Plane-wave Calculations

2021 ◽  
Vol 50 (2) ◽  
pp. 392-396
Author(s):  
Kohei Tada ◽  
Yasutaka Kitagawa ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
Shingo Tanaka
1968 ◽  
Vol 46 (7) ◽  
pp. 889-905
Author(s):  
Robert J. Papa

In a previous paper, a one-dimensional, inhomogeneous model was considered in describing the nonlinear interaction of a radiofrequency plane wave with a time-varying plasma. This paper extends the analysis to the anisotropic case, in which an elliptically polarized plane wave incident upon an electron-density profile induces changes in the electron density and electron temperature. A d-c. magnetic field parallel to the electron-density gradients causes the elliptically polarized wave to split into two distinct modes, a right-hand circularly polarized and a left-hand circularly polarized mode. The two modes are coupled through an energy-balance equation that governs the behavior of the electron temperature. The time-dependent response of the plasma may be found by numerically integrating an energy-balance equation and a continuity equation. The solution to the wave equation for the time-varying, inhomogeneous, anisotropic medium may be obtained through the use of the WKB approximation. The time scales for electron-temperature and electron-density changes are found to vary with incident flux, incident-wave ellipticity, and appropriate normalized plasma parameters.


1965 ◽  
Vol 43 (1) ◽  
pp. 38-56 ◽  
Author(s):  
Robert J. Papa

A one-dimensional, inhomogeneous model is used to describe the nonlinear interaction of a radio-frequency plane wave with a time-varying plasma medium. A monochromatic plane wave is normally incident upon an electron density profile where the electron density gradients are shallow compared to a wavelength. Changes in electron temperature and electron density are induced which continually alter the pattern of electromagnetic energy deposition into the medium. The electron energy relaxation time is much longer than the period of the electromagnetic wave, so that the electron temperature does not follow the rapid variations in the impressed field. A nonlinear constitutive relationship is derived relating the macroscopic current density to the impressed electric vector, assuming that the wave field is almost monochromatic in the medium. The time-dependent response of the plasma medium may be found by numerically solving the energy-balance equations and the continuity equation for the electron gas. The spread in frequency of the electromagnetic wave field due to the time-varying electrical conductivity may be computed by employing the WKB approximation as a solution to the wave equation for a time-varying medium. Graphs are presented which represent the time-dependent response of the electron temperature and electron density as a function of the incident r-f. field amplitude.


1994 ◽  
Vol 144 ◽  
pp. 82
Author(s):  
E. Hildner

AbstractOver the last twenty years, orbiting coronagraphs have vastly increased the amount of observational material for the whitelight corona. Spanning almost two solar cycles, and augmented by ground-based K-coronameter, emission-line, and eclipse observations, these data allow us to assess,inter alia: the typical and atypical behavior of the corona; how the corona evolves on time scales from minutes to a decade; and (in some respects) the relation between photospheric, coronal, and interplanetary features. This talk will review recent results on these three topics. A remark or two will attempt to relate the whitelight corona between 1.5 and 6 R⊙to the corona seen at lower altitudes in soft X-rays (e.g., with Yohkoh). The whitelight emission depends only on integrated electron density independent of temperature, whereas the soft X-ray emission depends upon the integral of electron density squared times a temperature function. The properties of coronal mass ejections (CMEs) will be reviewed briefly and their relationships to other solar and interplanetary phenomena will be noted.


Author(s):  
Corazon D. Bucana

In the circulating blood of man and guinea pigs, glycogen occurs primarily in polymorphonuclear neutrophils and platelets. The amount of glycogen in neutrophils increases with time after the cells leave the bone marrow, and the distribution of glycogen in neutrophils changes from an apparently random distribution to large clumps when these cells move out of the circulation to the site of inflammation in the peritoneal cavity. The objective of this study was to further investigate changes in glycogen content and distribution in neutrophils. I chose an intradermal site because it allows study of neutrophils at various stages of extravasation.Initially, osmium ferrocyanide and osmium ferricyanide were used to fix glycogen in the neutrophils for ultrastructural studies. My findings confirmed previous reports that showed that glycogen is well preserved by both these fixatives and that osmium ferricyanide protects glycogen from solubilization by uranyl acetate.I found that osmium ferrocyanide similarly protected glycogen. My studies showed, however, that the electron density of mitochondria and other cytoplasmic organelles was lower in samples fixed with osmium ferrocyanide than in samples fixed with osmium ferricyanide.


Author(s):  
J. M. Pankratz

It is often desirable in transmission electron microscopy to know the vertical spacing of points of interest within a specimen. However, in order to measure a stereo effect, one must have two pictures of the same area taken from different angles, and one must have also a formula for converting measured differences between corresponding points (parallax) into a height differential.Assume (a) that the impinging beam of electrons can be considered as a plane wave and (b) that the magnification is the same at the top and bottom of the specimen. The first assumption is good when the illuminating system is overfocused. The second assumption (the so-called “perspective error”) is good when the focal length is large (3 x 107Å) in relation to foil thickness (∼103 Å).


Author(s):  
R. L. Grayson ◽  
N. A. Rechcigl

Ruthenium red (RR), an inorganic dye was found to be useful in electron microscopy where it can combine with osmium tetroxide (OsO4) to form a complex with attraction toward anionic substances. Although Martinez-Palomo et al. (1969) were one of the first investigators to use RR together with OsO4, our computor search has shown few applications of this combination in the intervening years. The purpose of this paper is to report the results of our investigations utilizing the RR/OsO4 combination to add electron density to various biological materials. The possible mechanisms by which this may come about has been well reviewed by previous investigators (1,3a,3b,4).


Author(s):  
H.-J. Cantow ◽  
H. Hillebrecht ◽  
S. Magonov ◽  
H. W. Rotter ◽  
G. Thiele

From X-ray analysis, the conclusions are drawn from averaged molecular informations. Thus, limitations are caused when analyzing systems whose symmetry is reduced due to interatomic interactions. In contrast, scanning tunneling microscopy (STM) directly images atomic scale surface electron density distribution, with a resolution up to fractions of Angstrom units. The crucial point is the correlation between the electron density distribution and the localization of individual atoms, which is reasonable in many cases. Thus, the use of STM images for crystal structure determination may be permitted. We tried to apply RuCl3 - a layered material with semiconductive properties - for such STM studies. From the X-ray analysis it has been assumed that α-form of this compound crystallizes in the monoclinic space group C2/m (AICI3 type). The chlorine atoms form an almost undistorted cubic closed package while Ru occupies 2/3 of the octahedral holes in every second layer building up a plane hexagon net (graphite net). Idealizing the arrangement of the chlorines a hexagonal symmetry would be expected. X-ray structure determination of isotypic compounds e.g. IrBr3 leads only to averaged positions of the metal atoms as there exist extended stacking faults of the metal layers.


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