Atoms electronic properties

Molecular Geometry Motion of Atoms Electronic Properties... 

Descriptors used in the present study are calculated from the information about the connections between the atoms, from atomic 3-D coordinates, and from information about atomic electronic properties. In this work were used (i) graph theoretical (topological descriptors), (ii) geometric descriptors, (iii) electrostatic descriptors, (iv) 3-D descriptors for spectrum-like representation, and (v) density of states spectra. We elaborate on topological descriptors adopted in this particular work in view of a multitude of topological indices available and, in this way. 

Several factors detennine how efficient impurity atoms will be in altering the electronic properties of a semiconductor. For example, the size of the band gap, the shape of the energy bands near the gap and the ability of the valence electrons to screen the impurity atom are all important. The process of adding controlled impurity atoms to semiconductors is called doping. The ability to produce well defined doping levels in semiconductors is one reason for the revolutionary developments in the construction of solid-state electronic devices. 

It is possible to use the quantum states to predict the electronic properties of the melt. A typical procedure is to implement molecular dynamics simulations for the liquid, which pemiit the wavefiinctions to be detemiined at each time step of the simulation. As an example, one can use the eigenpairs for a given atomic configuration to calculate the optical conductivity. The real part of tire conductivity can be expressed as... 

The accuracy of most TB schemes is rather low, although some implementations may reach the accuracy of more advanced self-consistent LCAO methods (for examples of the latter see [18,19 and 20]). However, the advantages of TB are that it is fast, provides at least approximate electronic properties and can be used for quite large systems (e.g., thousands of atoms), unlike some of the more accurate condensed matter methods. TB results can also be used as input to detennine other properties (e.g., photoemission spectra) for which high accuracy is not essential. 

In applying minimal END to processes such as these, one finds that different initial conditions lead to different product channels. In Figure 1, we show a somewhat truncated time lapse picture of a typical trajectory that leads to abstraction. In this rendering, one of the hydrogens of NHaD" " is hidden. As an example of properties whose evolution can be depicted we display interatomic distances and atomic electronic charges. Obviously, one can similarly study the time dependence of various other properties during the reactive encounter. 

The trends in chemical and physical properties of the elements described beautifully in the periodic table and the ability of early spectroscopists to fit atomic line spectra by simple mathematical formulas and to interpret atomic electronic states in terms of empirical quantum numbers provide compelling evidence that some relatively simple framework must exist for understanding the electronic structures of all atoms. The great predictive power of the concept of atomic valence further suggests that molecular electronic structure should be understandable in terms of those of the constituent atoms. 

Each of these tools has advantages and limitations. Ab initio methods involve intensive computation and therefore tend to be limited, for practical reasons of computer time, to smaller atoms, molecules, radicals, and ions. Their CPU time needs usually vary with basis set size (M) as at least M correlated methods require time proportional to at least M because they involve transformation of the atomic-orbital-based two-electron integrals to the molecular orbital basis. As computers continue to advance in power and memory size, and as theoretical methods and algorithms continue to improve, ab initio techniques will be applied to larger and more complex species. When dealing with systems in which qualitatively new electronic environments and/or new bonding types arise, or excited electronic states that are unusual, ab initio methods are essential. Semi-empirical or empirical methods would be of little use on systems whose electronic properties have not been included in the data base used to construct the parameters of such models. 

Turning now to electrophilic aromatic substitution in (trifluoromethyl)benzene we con sider the electronic properties of a trifluoromethyl group Because of their high elec tronegativity the three fluorine atoms polarize the electron distribution m their ct bonds to carbon so that carbon bears a partial positive charge... 

For atoms, electronic states may be classified and selection rules specified entirely by use of the quantum numbers L, S and J. In diatomic molecules the quantum numbers A, S and Q are not quite sufficient. We must also use one (for heteronuclear) or two (for homonuclear) symmetry properties of the electronic wave function ij/. ... 

Next, let us look at modification of CNTs. There are many approaches to modifying the electronic structure of CNTs oxidation [39], doping (intercalation) [69], filling [70] and substitution by hetero elements like boron and nitrogen atoms [71,72]. There have been few studies on the application of these CNTs but it will be interesting to study applications as well as electronic properties. 

Another possible modification of poly(sulfur nitride) that is expected to produce conducting polymers is the replacement of alternating sulfur in the thiazyl chain by an RC unit, i.e., [(R)CNSN]x. This type of polymer would have five r-electrons per four atoms in the repeating unit and, consequently, would have a partially occupied conducting band. The prospect of tuning the electronic properties of this polymer by... 

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. 

Interaction of iron(II) chloride with the lithium salt of R4B2NJ (R = Me, Et) gives sandwiches 61 (R = Me, Et) (67ZAAC1, 96MI4), resembling in electronic properties those of ferrocene (99ICA(288)17). The n- rf-) complex stems from the further complex-formation of 61 (R = Me, Et) with mercury(II) salts via the unsubstituted nitrogen atom. 

Population Analyses Population analyses are used to gain a detailed understanding of the electronic properties of a molecule. A common feature of most of these analytic tools is the definition of atomic charges. Because there is no... 

For comparison, we applied also a simplified LCAO-DFT method to get the conductivity by means of the Kubo-Greenwood formula. This method is a hybrid between ab initio and empirical methods and is described in detail in Ref. [12]. It allows a faster computation of the electronic properties and the consideration of larger supercells than the Car-Parrinello method. Within this scheme it is also possible to split the total DOS into fractions referring to the sodium and tin atoms, respectively, i.e. to get the partial densities-of-states. 

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