Electronic structures atomic arrangements

Since the EFG is a very sensitive function of the molecular and crystal structure, the resonance frequencies and band shapes are specific to each compound, and NQR data can be used for determining unambiguous sample identification, local electronic structure, atomic arrangement, order/disorder phenomena, and crystal phase transformations. In addition, molecular dynamics in the solid state can be studied. Furthermore, since NQR data are sensitive to changes in temperature and pressure, there is the possibility of obtaining strain information. 

Now consider the most common situation (CH4), with four pairs of electrons on the central carbon atom. In this case the central atom exhibits a noble gas electron structure. What arrangement best minimizes the electron pair repulsions At first, it seems that an obvious choice is a 90° angle with all the atoms in a single plane ... 

The three-dimensional structure of protein molecules can be experimentally determined by two different methods, x-ray crystallography and NMR. The interaction of x-rays with electrons in molecules arranged in a crystal is used to obtain an electron-density map of the molecule, which can be interpreted in terms of an atomic model. Recent technical advances, such as powerful computers including graphics work stations, electronic area detectors, and... 

Here Pyj is the structure factor for the (hkl) diffiaction peak and is related to the atomic arrangements in the material. Specifically, Fjjj is the Fourier transform of the positions of the atoms in one unit cell. Each atom is weighted by its form factor, which is equal to its atomic number Z for small 26, but which decreases as 2d increases. Thus, XRD is more sensitive to high-Z materials, and for low-Z materials, neutron or electron diffraction may be more suitable. The faaor e (called the Debye-Waller factor) accounts for the reduction in intensity due to the disorder in the crystal, and the diffracting volume V depends on p and on the film thickness. For epitaxial thin films and films with preferred orientations, the integrated intensity depends on the orientation of the specimen. 

Computing the energy of a particular molecular structure (spatial arrangement of atoms or nuclei and electrons). Properties related to the energy may also be predicted by some methods. 

In this paper, the electronic structure of disordered Cu-Zn alloys are studied by calculations on models with Cu and Zn atoms distributed randomly on the sites of fee and bcc lattices. Concentrations of 10%, 25%, 50%, 75%, and 90% are used. The lattice spacings are the same for all the bcc models, 5.5 Bohr radii, and for all the fee models, 6.9 Bohr radii. With these lattice constants, the atomic volumes of the atoms are essentially the same in the two different crystal structures. Most of the bcc models contain 432 atoms and the fee models contain 500 atoms. These clusters are periodically reproduced to fill all space. Some of these calculations have been described previously. The test that is used to demonstrate that these clusters are large enough to be self-averaging is to repeat selected calculations with models that have the same concentration but a completely different arrangement of Cu and Zn atoms. We found differences that are quite small, and will be specified below in the discussions of specific properties. 

Note the difference between tautomers and resonance forms. Tautomers are constitutional isomers—different compounds with different structures—while resonance forms arc different representations of a single structure. Tautomers have their atoms arranged differently, while resonance forms differ only in the position of their electrons. Note also that tautomers are rapidly interconvertible. Thus, keto and enol isomers are tautomers, but aJkene isomers such as 1-butene and 2-butene are not, because they don t interconvert rapidly under normal circumstances. 

We need insight to think like a chemist. Chemical insight means that, when we look at an everyday object or a sample of a chemical, we can imagine the atoms that make it up. Not only that, we need to be able to plunge, in our mind s eye, deep into the center of matter and imagine the internal structure of atoms. To visualize this structure and how it relates to the chemical properties of elements, we need to understand the electronic structure of an atom, the description of how its electrons are arranged around the nucleus. 

Sometimes the atomic arrangement of a crystal is such as not to permit the formulation of a covalent structure. This is the case for the sodium chloride arrangement, as the alkali halides do not contain enough electrons to form bonds between each atom and its six equivalent nearest neighbors. This criterion must be applied with caution, however, for in some cases electron pairs may jump around in the crystal, giving more bonds than there are electron pairs, each bond being of an intermediate type. It must also be mentioned that determinations of the atomic arrangement are sometimes not sufficiently accurate to provide evidence on this point an atom reported equidistant from six others may be somewhat closer to three, say, than to the other three. 

Borides, in contrast to carbides and nitrides, are characterized by an unusual structural complexity for both metal-rich and B-rich compositions. This complexity has its origin in the tendency of B atoms to form one- two-, or three-dimensional covalent arrangements and to show uncommon coordination numbers because of their large size (rg = 0.88 10 pm) and their electronic structure (deficiency in valence electrons). The structures of the transition-element borides are well established " . 

The structure of a molecule depends essentially on the covalent bond forces acting between its atoms. In the first place, they determine the constitution of the molecule, that is, the sequence of the linkage of the atoms. The constitution can be expressed in a simple way by means of the valence bond formula. For a given constitution the atoms arrange themselves in space according to certain principles. These include atoms not bonded directly with one another may not come too close (repulsion of interpenetrating electron shells) and the valence electron pairs of an atom keep as far apart as possible from each other. 

The electrons in atoms are arranged in shells. (A more detailed account of electronic structure will be presented in Chap. 17.) The maximum number of electrons that can fit in any shell n is given by... 

The elements helium, neon, argon, krypton, xenon, and radon—known as the noble gases—almost always have monatomic molecules. Their atoms are not combined with atoms of other elements or with other atoms like themselves. Prior to 1962, no compounds of these elements were known. (Since 1962, some compounds of krypton, xenon, and radon have been prepared.) Why are these elements so stable, while the elements with atomic numbers 1 less or 1 more are so reactive The answer lies in the electronic structures of their atoms. The electrons in atoms are arranged in shells, as described in Sec. 3.6. (A more detailed account of electronic structure will be presented in Chap. 17.)... 

In Chap. 3 the elementary structure of the atom was introduced. The facts that protons, neutrons, and electrons are present in the atom and that electrons are arranged in shells allowed us to explain isotopes (Chap. 3), the octet rule for main group elements (Chap. 5), ionic and covalent bonding (Chap. 5), and much more. However, we still have not been able to deduce why the transition metal groups and inner transition metal groups arise, why many of the transition metals have ions of different charges, how the shapes of molecules are determined, and much more. In this chapter we introduce a more detailed description of the electronic structure of the atom which begins to answer some of these more difficult questions. 

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