Chromium electronic structure

CALCULATION OF THE ELECTRONIC STRUCTURE OF ANTIFERROMAGNETIC CHROMIUM WITH A SINUSOIDAL SPIN DENSITY WAVE BY THE METHOD OF DIRAC FUNCTION LINEAR COMBINATION... 

It is clear that an ah initio calculation of the ground state of AF Cr, based on actual experimental data on the magnetic structure, would be at the moment absolutely unfeasible. That is why most calculations are performed for a vector Q = 2ir/a (1,0,0). In this case Cr has a CsCl unit cell. The local magnetic moments at different atoms are equal in magnitude but opposite in direction. Such an approach is used, in particular, in papers [2, 3, 4], in which the electronic structure of Cr is calculated within the framework of spin density functional theory. Our paper [6] is devoted to the study of the influence of relativistic effects on the electronic structure of chromium. The results of calculations demonstrate that the relativistic effects completely change the structure of the Or electron spectrum, which leads to its anisotropy for the directions being identical in the non-relativistic approach. 

AF Cr at 118/f, manifests itself in the fact that the longitudinal polarization of the SDW changes to the transversal one. From the standpoint of electronic structure, the nature of such SF transition in chromium is still unclear. Moreover, this transition is unlikely to be explained within the framework of non relativistic treatment, the nonrelativistic electron spectrum being identical for the longitudinal and transversal SDW. 

Chromium, tetraaquadichloro-chloride dihydrate hydrate isomerism, 1, 183 Chromium, tetrabromo-solvated, 3, 758 synthesis, 3, 763 Chromium, tetrachloro-antiferromagnetic, 3, 761 ferromagnetic magnetic properties, 3,7559 optical properties, 3,759 structure, 3,759 solvated, 3. 758 synthesis. 3, 759 Chromium, tetrachlorooxy-tetraphenylarsenate stereochemistry, 1,44 Chromium, tetrahalo-, 3,889 Chromium, tetrakis(dioxygen)-stereochemistry, 1,94 Chromium, triamminediperoxy-structure. 1, 78 Chromium, tricyanodiperoxy-structure, 1, 78 Chromium, trifluoro-electronic spectra, 3, 757 magnetic properties, 3, 757 structures, 3, 757 synthesis, 3, 756 Chromium, trihalo-clcctronic spectra, 3, 764 magnetic properties, 3, 764 structure, 3, 764 synthesis, 3, 764 Chromium, tris(acetylacetone)-structure. 1, 65 Chromium, tris(bipyridyl)-... 

The structures of metal-complex dyes, which must exhibit a high degree of stability during synthesis and application, is limited to certain elements in the first transition series, notably copper, chromium, iron, cobalt and nickel. The remaining members of the transition series form relatively unstable chelated complexes. The following description of the influence of electronic structure, however, is applicable to all members of the series. 

Introduction 231 Fundamental concepts 233 Electronic structure of transition-metal ions 235 Structural characteristics necessary for complex formation 240 Preparation of metal-complex colorants 248 Isomerism in metal-complex dyes 260 Stability of metal-complex dyes 261 Chromium-related problems in the mordant dyeing of wool 268 References 277... 

It is also worthy to note that the pentacarbonyl-tungsten complex of the phosphirenylium cation (5) has been recently reported, but no X-ray structure has been obtained. B3LYP/6-311G(d) optimization of the presumed -Cr(CO)5 complex of 5 resulted in an 7 -form (Figure 1) when starting from the bound chromium complex. Such a structure is in complete accord with a delocalized electronic structure of the cation. 

Schreiner, A. F., Hauser, P. J. Magnetic circular dichroism spectra and electronic structures of tris(dialkyldithiocarbamato)chromium(lII) molecules, Cr(R2tc)s, and others. Inorg. Chem. II, 2706 (1972). 

The radiative transitions of the previous descriptions have all been spontaneous Relaxation from the excited state to the ground state and emission of photons occur without external aid. In contrast, a stimulated emission occurs when the half-life of the excited state is relatively long, and relaxation can occur only through the aid of a stimulating photon. In stimulated emission, the emitted photon has the same direction as, and is in phase with, the stimulating photon. The example of Cr +-doped AI2O3 that we utilized earlier for our description of the color of ruby works equally well for a description of stimulated emission. Recall that the presence of chromium in alumina alters the electronic structure, creating a metastable state between the valence and conduction bands. Absorption of a blue-violet photon results in the excitation of an electron from... 

Numerical Evaluation. The chromium atom is assigned the electronic structure ( ) 3d44s2 and direct application of Slater s rules gives the following p and t values on the assumption of a Cr—C distance of 2.25 A and a Cr—X distance of 3.31 A for simplicity, X is taken to be a carbon atom ... 

The magnetic method cannot be applied to tripositive chromium, the structures of the two extreme types having the same number of unpaired electrons and entering into resonance with each other. The chemical properties of the chromium complexes indicate that chromium, like the other iron-group elements, forms hyperligating bonds... 

Compensation behavior found for the decomposition of hydrogen peroxide on preparations of chromium (III) oxide, which had previously been annealed to various temperatures, was attributed to variations in the energy states of the active centers (here e 0.165). Compensation behavior has also been observed (284) in the decomposition of hydrogen peroxide on cobalt-iron spinels the kinetic characteristics of reactions on these catalysts were ascribed to the electronic structures of the solids concerned. 

E.s.r. data have been reported for the complexes [CrOX2 S2P(OEt)2 ] (X = Cl or NCS) and discussed in terms of the electronic structure of these complexes.233 Two new and kinetically inert complexes of chromium(v) have been reported. [CrO(iVN)-Cl3] (NN = bipy or phen) have been obtained by the dehydrochlorination of the corresponding (H2iViV)[CrOCl5] salt in a dry C02 atmosphere at 80 °C.234 Cr02Cl2 reacts with hexamethylmelamine (L) in anhydrous EtOAc to produce [Cr02ClL].235... 

Keywords Carbonyl Chromium Decarbonylation Electronic structure Excited state dynamics Iron Mass selective detection Nickel Photophysics Ultrafast electron diffraction... 

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