We have developed a theory that allows to determine the effective cluster interactions for surfaces of disordered alloys. It is based on the selfconsistent electronic structure of surfaces and includes the charge redistribution at the metal/vacuum interface. It can yield effective cluster interactions for any concentration profile and permits to determine the surface concentration profile from first principles in a selfconsistent manner, by... [Pg.137]

Another way to view the barycentre rule is to consider first the bringing up to the metal of a spherical shell of negative charge which increases the energies of all five d orbitals equally. Then, in this notional picture, if the spherical shell of charge redistributes towards the apices of an octahedron, those orbitals directed towards those apices suffer a further repulsion and energy increase, while those directed in between, acquire a relative stability. [Pg.31]

Mulliken [3] presented a classification of electron donor-acceptor complexes based on the extent of intermolecular charge transfer that accompanies complex formation. An outer complex is one in which the intermolecular interaction B- XY is weak and there is little intra- or intermolecular electric charge redistribution, while an inner complex is one in which there is extensive electric charge (electrons or nuclei) redistribution to give [BX] + - -Y . Inner complexes are presumably more strongly bound in general than outer complexes. [Pg.30]

To a first order approximation, the scattering potential of a crystal may be represented as a sum of contributions from isolated atoms, having charge distributions of spherical symmetry around their nuclei. In a real crystal the charge distribution deviates from the spherical symmetry around the nucleus and the difference reflects the charge redistribution or bonding in the crystal. The problem of experimental measurement of crystal bonding is therefore a problem of structure factor refinement, i.e. accurate determination of the difference between the true crystal structure factors... [Pg.159]

Wang, S.J., Cheng, G., Jiang, X.H., Li, Y.C., Huang, Y.B., and Du, Z.L. (2006) Direct observation of photoinduced charge redistribution of WCfi—Ti02 double layer nanocomposite films by photoassisted Kelvin force microscopy. Applied Physics Letters, 88 (21), 212108. [Pg.126]

That classical calculation may be a density functional theory (DFT) ab initio simulation. An ab initio treatment may be important to handle charge redistribution effects in the condensed phase. [Pg.391]

The characteristic material response times for molecular reorientation are 10-12 s. Then, in the microwave band, electromagnetic fields lead to rotation of polar molecules or charge redistribution. The corresponding polarization processes are denoted orientation polarization. [Pg.7]

The XPS and XANES investigations of MnP-type binary phosphides MP and mixed-metal phosphides M XM XP discussed above have revealed some of the factors that influence BEs and absorption energies. In particular, a charge redistribution can take place within the metal-metal bonding network when two different... [Pg.122]

The bimolecular rate constants for the limited series of A-benzoyloxy-A-benzyloxybenzamides in Table 5 correlated strongly with Hammett

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