Effective dynamic charge

We have shown in this chapter that the major electronic features that determine the spin dynamics of SIMs based on lanthanides can be directly correlated with the local coordination environment around the 4f metal ions. By using an effective point-charge model that accounts for covalent effects, we have shown that the splitting of the ground state,/, of the lanthanide into Mj sublevels, caused by the influence of the CF created by the surrounding ligands, is consistent with... 

Manipulation of electric charge on vesicles by means of ionic surfactants effects of charge on vesicle mobility, integrity, and lipid dynamics. Chem. Eur. J., 3,... 

One of the most important new areas of theory of charge transfer reactions is direct molecular simulations, which allows for an unprecedented, molecular level view of solvent motion during reactions in this class. One of the important themes for research of this type is to ascertain the validity at a molecular level of the linear response theory estimates of solvent interactions that are inherent in Marcus theory and related approaches. In addition, the importance of dynamic solvent effects on charge transfer kinetics is being examined. Recent papers on this subject have been published by Warshel [71], Hynes [141] and Bader and Chandler [137, 138],... 

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). 

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 ... 

Up until the early 1990s, simulations that solved for the radio frequency (RF) plasma dynamics (so-called glow discharge models) were confined to one spatial dimension (1-D) [36, 113-126]. In addition, most of these simulations did not solve for the transport and reaction of neutrals, i.e., the effect of gas excitation and/or dissociation on the plasma characteristics was not accounted for. This can sometimes be a severe limitation since even minute quantities of excited species can alter the discharge properties [36]. Self-consistent RF plasma simulations which solve for the coupled effects of charged and neutral species transport and chemistry have only been reported within the past several years in 1-D [36, 121, 123], 2-D [97, 100, 127-132] and 3-D [109, 110]. Multidimensional simulations are particularly useful since they can address the important issue of plasma uniformity and the spatiotemporal plasma... 

Most approaches for controlling the electoosmotic velocity focus on altering the effective surface charge density of the capillary wall either by modification of the surface with a polymer layer (section 8.2.7.2), or by dynamic coating with additives... 

Kuznetsov and Ulstrup initialized recently a discussion on the importance of conformational dynamics and electrical double layer effects on charge transport characteristics in single metal/redox-molecule/metal tunneling junctions [237,253]. Tao et al. explored the stabihty and break down of Au-thiol contacts, and addressed quantitatively local ionic and electron heating in single junctions composed of redox-inactive molecules [254]. 

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