Shells, atomic

Where Coulomb potential of nucleus At atomic shell electrons... 

The 0x0 process is employed to produce higher alcohols from linear and branched higher olefins. Using a catalyst that is highly selective for hydroformylation of linear olefins at the terminal carbon atom. Shell converts olefins from the Shell higher olefin process (SHOP) to alcohols. This results in a product that is up to 75—85% linear when a linear feedstock is employed. Other 0x0 processes, such as those employed by ICI, Exxon, and BASE (all in Europe), produce oxo-alcohols from a-olefin feedstocks such alcohols have a linearity of about 60%. Enichem, on the other hand, produces... 

There are two processes where nuclear and atomic contributions are iaterrelated. These are the emission of electrons from the atomic shells as an alternative to the emission of a photon and the emission of bremsstrahlung photons ia the P decay process. 

The iatensity of a conversion fine can be expressed relative to that of the associated y-ray as the internal-conversion coefficient (ICC), denoted as d. For example, is the ratio of the number of electrons emitted from the K atomic shell to the number of photons emitted. For the other atomic levels, the corresponding conversion coefficients are denoted by (X, The total conversion coefficient is a = n, where the sum iacludes all atomic... 

X-Rays. If an x-ray is emitted, it has an energy, AE, equal to the difference in the binding energies of the two atomic shells, E — Ej. If the original hole is in the K shell, the x-ray is called a K x-ray if the hole is in the L shell it is an L x-ray. Because the hole can be filled by an electron from any of the several outer shells, x-ray spectra contain a large number of discrete lines. 

Auger Electrons. The fraction of the holes in an atomic shell that do not result in the emission of an x-ray produce Auger electrons. In this process a hole in the 4h shell is filled by an electron from theyth shell, and the available energy is transferred to a kth shell electron, which in turn is ejected from the atom with a kinetic energy = E — Ej —. Usually, the most intense Auger electron lines are those from holes in the K shell and involve two... 

The X-ray spectrum observed in PIXE depends on the occurrence of several processes in the specimen. An ion is slowed by small inelastic scatterings with the electrons of the material, and it s energy is continuously reduced as a frmction of depth (see also the articles on RBS and ERS, where this part of the process is identical). The probability of ionizii an atomic shell of an element at a given depth of the material is proportional to the product of the cross section for subshell ionization by the ion at the reduced energy, the fluorescence yield, and the concentration of the element at the depth. The probability for X-ray emission from the ionized subshell is given by the fluorescence yield. The escape of X rays from the specimen and their detection by the spectrometer are controlled by the photoelectric absorption processes in the material and the energy-dependent efficiency of the spectrometer. 

Atom-kem, m. atomic nucleus, -kette,/. chain of atoms, atomic chain, -lage, /. atomic layer atomic position, -lehre, /, doctrine of atoms, atomic theory, -mechanik, /. mechanics of the atom, -modell, n, atomic model, -nummer, /, atomic number, -ord-nung, /. atomic arrangement, -refraktion, /. atomic refraction, -rest, m. atomic residue (= Atomrumpf). -ring, m. ring of atoms, -rumpf, m. atomic residue or core (remainder of an atom, as after removal of some electrons), -schale, /, atomic shell, -strabl, m. atomic ray, -tafel, /, atomic table, atomtbeoretisch, a. of or according to the atomic theory,... 

M. PeUarin, B. Baguenard, J. L. Vialle, J. Lerme, M. Broyer, J. Miller and A. Perez, Evidence for icosahedral atomic shell structure in nickel and cobalt clusters. Comparison with iron clusters , Chem. Phys. Lett. 217 349 (1994). 

As we show in Fig. 2 this relation holds as well for the two Al-based alloys studied here. This finding has consequences on the nature of the inter-atomic interactions. From a fee point of view, the hep structure has a stacking fault every second layer. The fact that relation (1) holds means that these stacking faults weakly interact, and therefore the range of the inter-atomic interactions should not go beyond the second neighbor shell whereas conventional central potentials require at least three atomic shells to differentiate the fee and hep stacking sequences. 

Stonier uses the example of a hole left behind in an atomic shell after it loses an electron. This hole constitutes a particulate form of information that Stonier calls an in/on, which he adds as a particulate manifestation of information to the two classes of particulate manifestations of matter and energy, namely fermions and bosons. See appendixes A and B in [ston90]. 

The representation of the periodic system in this book shows yet another perspective. Each element has not only its own history but also its own identity. This is determined by the number of protons in the nucleus (the atomic number) and the corresponding number of electrons in the atomic shell. These electrons, in turn, give each element their properties, their "personalities", so to speak. There are relationships, but each element is unique in the sum of its properties. The text describes the particularities of each element, and the chosen picture indicates a scene from everyday life where we would encounter... 

Both techniques are based on the interactions of the electron beam and the elemental atoms in the sample. As shown in Fig. 10a, the incident beam ejects an electron from an inner atomic shell. The ion is now in a higher energy or... 

The contributions (1.48) for individual NBOs ij allow one to make direct contact with empirical measures of steric bulk or shape of individual atoms, atomic shells, or other localized chemical moieties. For example, as two Ne atoms (a and... 

The keyword label of a standard Pople-style split-valence basis specifies the sp sets (groups of CGTOs of s and p symmetry) with distinct zeta values for each atomic shell, as well as the contraction length of each CGTO. The keyword contains the following syntactical components ... 

It is well-known that a superposition of isolated atomic densities looks remarkably much like the total electron density. Such a superposition of atomic densities is best known as a promolecular density, like it has been used by Hirshfeld [30] (see also the chapter on atoms in molecules and population analysis). Carbo-Dorca and coworkers derived a special scheme to obtain approximate electron densities via the so-called atomic shell approximation (ASA) [31-35]. Generally, for a molecule A with atoms N, a promolecular density is defined as... 

Table 5.2 Summary of Atomic Shell, Subshells, and Orbitals for Shells 1-4...

Figure 4.38. The body centred cubic cell of Na fTl/xli x)-n (adapted from Li and Corbett (2004)). The large, interpenetrating, polyhedra contain concentric atomic shells and are centred around 0, 0, 0 and A, /, A.

The basic concepts of the one-electron Kohn-Sham theory have been presented and the structure, properties and approximations of the Kohn-Sham exchange-correlation potential have been overviewed. The discussion has been focused on the most recent developments in the theory, such as the construction of from the correlated densities, the methods to obtain total energy and energy differences from the potential, and the orbital dependent approximations to v. The recent achievements in analysis of the atomic shell and molecular bond midpoint structure of have been... 

In this review we will give an overview of the properties (asymptotics, shell-structure, bond midpoint peaks) of exact Kohn-Sham potentials in atomic and molecular systems. Reproduction of these properties is a much more severe test for approximate density functionals than the reproduction of global quantities such as energies. Moreover, as the local properties of the exchange-correlation potential such as the atomic shell structure and the molecular bond midpoint peaks are closely related to the behavior of the exchange-correlation hole in these shell and bond midpoint regions, one might be able to construct... 

The importance of orbital dependent functionals for a correct representation of the atomic shell structure, the correct properties of v for heteronuclear molecules, and the related particle number dependent properties will be discussed in Sect. 5.5. 

We will discuss in detail in the next section this potential, which incorporates the main features of the atomic shell structure. The screening potential is just the potential of the coupling constant integrated exchange-correlation hole. Due to the fact that this hole integrates to one electron, the screening potential has... 

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