Atom densities

Wave functions can be visualized as the total electron density, orbital densities, electrostatic potential, atomic densities, or the Laplacian of the electron density. The program computes the data from the basis functions and molecular orbital coefficients. Thus, it does not need a large amount of disk space to store data, but the computation can be time-consuming. Molden can also compute electrostatic charges from the wave function. Several visualization modes are available, including contour plots, three-dimensional isosurfaces, and data slices. 

The CNDO/INDO, MINDO/3, Z3NDO/1, and ZINDO/S methods might be expected to imply an even simpler equation for the electron density than the above. For example, a rigorous complete neglect of CNDO approximation, suggests that equations (87) and (88) should be replaced by expressions with a sum only over diagonal elements of the density matrix. This would represent a molecular charge density that is the exact sum of atomic densities. Alter-... 

Implanted Species Concentration. The peak atomic density in the ion implantation distribution is estimated using equation 12 where... 

To obtain the peak atomic concentration resulting from this peak number of implanted ions requires knowing N, the atomic density of the substrate. The general relation for the concentration of the implanted species at the peak of the distribution is given by equation 13 ... 

The material factor A contains the material parameters and is a description of the number of recoil atoms that can escape from the soUd. In one description (31) (eq. 18), N is the atomic density of target atoms and is the surface binding energy. 

Shp usually occurs on the planes that have the highest atom density and are the greatest distance from adjacent planes. Therefore the sHp systems that can be activated ia a crystal depend primarily on crystal stmcture, and those crystals with the highest symmetry, eg, cubic, have the most available sHp systems. SHp systems and the temperatures at which they are activated are available (18). 

Fig. 12 shows the atom density profiles as a function of the coordinate z along the pore axis. Oxygen atom positions correlate with positive and negative surface charges as a result of direct hydration and through hydrogen bonds, respectively. In a similar manner the maxima of the and CP density... 

In order to study the vibrational properties of a single Au adatom on Cu faces, one adatom was placed on each face of the slab. Simulations were performed in the range of 300-1000"K to deduce the temperature dependence of the various quantities. The value of the lattice constant was adjusted, at each temperature, so as to result in zero pressure for the bulk system, while the atomic MSB s were determined on a layer by layer basis from equilibrium averages of the atomic density profiles. Furthermore, the phonon DOS of Au adatom was obtained from the Fourier transform of the velocity autocorrelation function. ... 

It is well known that the 0 of a metal depends on the surface crystallographic orientation.6,65,66 In particular, it is well established that 0 increases with the surface atomic density as a consequence of an increase in the surface potential M. More specifically, for metals crystallizing in the face-centered cubic (fee) system, 0 increases in the sequence (110) <(100) <(111) for those crystallizing in the body-centered cubic (bcc) system, in the sequence (111) < (100) <(110) and for the hexagonal close-packed (hep) system, (1120) < (1010) < (0001). 

Electrode Surface preparation method Electrolyte vs. SHE (dEnJdcy (mV dm3 mol-1) fpz Atomic density/cm2 Method References... 

Eas,o is found to depend on the crystallographic orientation of Ag faces, increasing with the atomic density of the faces. The dependence of Eas0 on the density of broken bonds on the surface of fee metals has been discussed by De Levie426 and Trasatti and Doubova.32 They found that... 

Electrode System Etaa/V VS. SHE Atomic density/cm-2 Method References... 

Electrode Electrolyte Emiz/V vs. SHE Ea oN vs. SHE Atomic density/cnT2 Method References... 

Electrode Surface preparation Solution Eozj/V vs. SHE / (v = 210H) (dEmin/8 log cV mV of Atomic density/cm-2 References... 

The inner-layer capacitance of Cd faces increases as the atomic density decreases. It has been suggested that hydrophilicity increases in the order Cd(0001) < Cd(10T0) < Cd(llZO). The same order has been proposed on the basis of data on organic compound adsorption.153... 

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