Charge dynamic

Sefcik J, Demiralp E, Cagin T, Goddard WA (2002) Dynamic charge equilibration-morse stretch force field application to energetics of pure silica zeolites. J Comput Chem 23(16) 1507-1514... 

It is necessary to postulate a dynamic charge distribution as in the well-known, but unrealistic planetary model of the atom. A stable electronic orbit can only be maintained by a constantly accelerated electron, which according to the principles of electrodynamics constitutes a source of radiation. The stability of the atom can simply not be accounted for in terms of classical mechanics. A radically different description of electronic behaviour is required. As a matter of fact, a radically different system of mechanics is required to describe electronic motion correctly and this is where a theoretical understanding of chemistry must start. 

In summary CO is a good probe of surface fields and, indirectly, of surface Lewis acidity, as has also been observed for other systems without d electrons. A close examination of other, more subtle effects (dipole-dipole interactions) shows that a small d-n contribution is present which primarily affects the dynamic polarizability (i.e., the dynamic charge transfer from adsorbed CO to the surface centers and vice versa during the stretching motion). 

H., Masui T., Tajima S., (2003). Evidence for Dynamic Charge Stripes in the Phonons of Optimally Doped YBCO. cond-mat/0308357 (unpublished). 

Eremin M., Eremin I., and Varlamov S., (2001). Dynamical charge susceptibility in layered cuprates Beyond the conventional random-phase-approximation scheme. Phys. Rev. B 64 214512. Eremin I., (1997), Physica (Amsterdam) B, 234-236, 792. 

New spectroscopic measurements of the alkali hydrides have provided information related to the dynamical charge transfer process for these systems. We have examined the RKR potentials derived from these spectra. Several striking regularities for the X l potentials are presented along with an interpretation based on a simple model of ionic potentials for internuclear distances shorter than the crossing distance R. . 

In essence, dispersion forces arise from the correlation between dynamic charge density fluctuations in two different systems or in distant parts of one system. The difficulty [228] in describing vdW forces in the static LDA or gradient approaches is therefore not surprising since in a highly inhomogeneous system (exemplified by, but not limited to, a pair of separated subsystems) these correlations may be quite different from those in the uniform or near-uniform electron gas upon which the LDA and the various gradient approximations are bas. ... 

The separation of the field components, and the expression of anisotropic adsorbate dielectrics ( e x, e y, e z ) becomes useful when e is expressed in terms of meaningful microscopic quantities (eg. The dynamic charge of the adsorbate mode), and the Lorentzian oscillator [53] parameterisation of an adsorbate layer has proved useful [34] for this purpose. For any particular vibrational mode, the effective dielectric function 8(co) is given by ... 

M. Sharma, R. Resta, and R. Car (2005) Intermolecular Dynamical Charge Fluctuations in Water A Signature of the H-Bond Network. Phys. Rev. Lett. 95, p. 187401... 

A. Pasquarello and R. Car (1997) Dynamical Charge Tensors and Infrared Spectrum of Amorphous Si02. Phys. Rev. Lett. 79, p. 1766... 

First-principle simulations of the excitation dynamics, charge localization, and charge transport in liquid hydrocarbons. Are there excitons, Rydberg states, and exciplexes in liquid hydrocarbons What are the mechanisms for localization of electrons and holes in non-polar liquids What is the mechanism for rapid diffusion of holes and excited states What determines the fragmentation pathways of triplet and singlet excited states ... 

For the nonuniform electron gas at a metal surface, the Slater potential has an erroneous asymptotic behavior both in the classically forbidden region as well as in the metal bulk. In the vacuum region, the Slater potential has the analytical [10] asymptotic structure [35,51] V r) = — Xs(p)/x, with the coefficient otsiP) defined by Eq. (103). In the metal bulk this potential approaches [35] a value of ( — 1) in units of (3kp/27r) instead of the correct Kohn-Sham value of ( — 2/3). Further, in contrast to finite systems, the Slater potential V (r) and the work W,(r) are not equivalent [31, 35, 51] asymptotically in the classically forbidden region. This is because, for asymptotic positions of the electron in the vacuum, the Fermi hole continues to spread within the crystal and thus remains a dynamic charge distribution [34]. 

The physical interpretation of the electron-interaction component Wge(r) was originally proposed by Harbola and Sahni [9], and derived by them via Coulomb s law. It is based on the observation that the pair-correlation density g(r,r ) is not a static but rather a dynamic charge distribution whose structure changes as a function of electron position. The dynamic nature of this charge then must be accounted for in the description of the potential. Thus, in order to obtain the local potential in which the electron moves, the force field due to this charge distribution must first be determined. According to Coulomb s law this field is... 

Shen, C. Li, M. F. Yu, H. Y Wang, X. P Yeo, Y. C. Chan, D. S. H. Kwong, D. L. 2005. Physical model for frequency-dependent dynamic charge trapping in metal-oxide-semiconductor field effect transistors with HfOj gate dielectric. Applied Physics Letters, 86 093510(1-3). 

Chemical power, providing the dynamic charge of atoms in a molecule... 

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