Electron localization function , local

Wimmer E, Fu C L and Freeman A J 1985 Catalytic promotion and poisoning all-electron local-density-functional theory of CO on Ni(001) surfaces coadsorbed with K or S Phys. Rev. Lett. 55 2618-21... 

In a diabatic representation, the electronic wave functions are no longer eigenfunctions of the electronic Hamiltonian. The aim is instead that the functions are so chosen that the (nonlocal) non-adiabatic coupling operator matrix, A in Eq. (52), vanishes, and the couplings are represented by (local) potential operators. The nuclear Schrddinger equation is then written... 

B. The phase changes near the transition state lying along this coordinate. It must therefore be positive close to that locality. The electronic wave function of... 

After we obtained the self-consistent electronic structure of the magnetic multilayers we calculated the non-local conductivity by evaluating the quantum mechanical linear response of the current to the electric field using an approach developed by Kubo and Greenwood. In this approach the conductivity is obtained from a configurational average of two one-electron Green functions ... 

In disordered materials such as amorphous silicon, the mobility is so low that it would correspond to a mean free path lower than the distance between atomic sites, which is not physically pertinent. In a classical paper, Anderson [20 has shown that disorder in a solid may result in a localization of the states, in which case the one-electron wave function takes an exponential form... 

The potential of zero charge measures, on a relative scale, the electron work function of a metal in an electrochemical configuration, i.e., immersed in a solution rather than in a vacuum. Converted to an absolute value (UHV scale) and compared with the classic electron work function of the given metal, the difference between the two quantities tells us what occurs from the local structural point of view as the metal comes in contact with the solution. 

Redress can be obtained by the electron localization function (ELF). It decomposes the electron density spatially into regions that correspond to the notion of electron pairs, and its results are compatible with the valence shell electron-pair repulsion theory. An electron has a certain electron density p, (x, y, z) at a site x, y, z this can be calculated with quantum mechanics. Take a small, spherical volume element AV around this site. The product nY(x, y, z) = p, (x, y, z)AV corresponds to the number of electrons in this volume element. For a given number of electrons the size of the sphere AV adapts itself to the electron density. For this given number of electrons one can calculate the probability w(x, y, z) of finding a second electron with the same spin within this very volume element. According to the Pauli principle this electron must belong to another electron pair. The electron localization function is defined with the aid of this probability ... 

The location of electrons linking more than three atoms cannot be illustrated as easily. The simple, descriptive models must give way to the theoretical treatment by molecular orbital theory. With its aid, however, certain electron counting rules have been deduced for cluster compounds that set up relations between the structure and the number of valence electrons. A bridge between molecular-orbital theory and vividness is offered by the electron-localization function (cf p. 89). 

According to calculations with the electron localization function (ELF) the electron pairs of the B6Hg cluster are essentially concentrated on top of the octahedron edges and faces (Fig. 13.12). 

Electron localization function for B6H6 (only valence electrons, without regions around the H atoms), shown as iso-surface with ELF = 0.80. (Reprinted from Angewandte Chemie [97] with permission from Wiley-VCH)... 

In this second edition the text has been revised and new scientific findings have been taken into consideration. For example, many recently discovered modifications of the elements have been included, most of which occur at high pressures. The treatment of symmetry has been shifted to the third chapter and the aspect of symmetry is given more attention in the following chapters. New sections deal with quasicrystals and other not strictly crystalline solids, with phase transitions and with the electron localization function. There is a new chapter on nanostructures. Nearly all figures have been redrawn. 

Distributed Electrostatic Moments Based on the Electron Localization Function Partition... 

Figure 6-4. Electron localization function domains (concentration of electrons) in glycine. Lone pair domains are displayed in red...

Pilme J, Piquemal J-P (2008) Advancing beyond charge analysis using the electronic localization function Chemically intuitive distribution of electrostatic moments. J Comput Chem 29 1440... 

Silvi B, Savin A (1994) Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371 683... 

Several methods have been used for analyzing the electron density in more detail than we have done in this paper. These methods are based on different functions of the electron density and also the kinetic energy of the electrons but they are beyond the scope of this article. They include the Laplacian of the electron density ( L = - V2p) (Bader, 1990 Popelier, 2000), the electron localization function ELF (Becke Edgecombe, 1990), and the localized orbital locator LOL (Schinder Becke, 2000). These methods could usefully be presented in advanced undergraduate quantum chemistry courses and at the graduate level. They provide further understanding of the physical basis of the VSEPR model, and give a more quantitative picture of electron pair domains. 

For the conduction electrons, it is reasonable to consider that the inner-shell electrons are all localized on individual nuclei, in wave functions very much like those they occupy in the free atoms. The potential V should then include the potential due to the positively charged ions, each consisting of a nucleus plus filled inner shells of electrons, and the self-consistent potential (coulomb plus exchange) of the conduction electrons. However, the potential of an ion core must include the effect of exchange or antisymmetry with the inner-shell or core electrons, which means that the conduction-band wave functions must be orthogonal to the core-electron wave functions. This is the basis of the orthogonalized-plane-wave method, which has been successfully used to calculate band structures for many metals.41... 

Effect of diagonal-off-diagonal dynamic disorder (D-off-DDD). The polarization fluctuations and the local vibrations give rise to variation of the electron densities in the donor and the acceptor, i.e., they lead to a modulation of the electron wave functions A and B. This leads to a modulation of the overlapping of the electron clouds of the donor and the acceptor and hence to a different transmission coefficient from that calculated in the approximation of constant electron density (ACED). This modulation may change the path of transition on the potential energy surfaces. 

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