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Interaction model including polarization

Similar to the average hyperpolarizability, the two-photon absorption cross-sections are also affected by the interactions with the structured environment. For forbidden transitions we have observed that the structured environment perturbs these transitions significantly. Generally, the results from the MCSCF/CM model including polarization contributions compare very well with the available experimental data on two-photon cross-sections of liquid water. [Pg.554]

The QM/MM and ab initio methodologies have just begun to be applied to challenging problems involving ion channels [73] and proton motion through them [74]. Reference [73] utilizes Hartree-Fock and DFT calculations on the KcsA channel to illustrate that classical force fields can fail to include polarization effects properly due to the interaction of ions with the protein, and protein residues with each other. Reference [74] employs a QM/MM technique developed in conjunction with Car-Parrinello ab initio simulations [75] to model proton and hydroxide ion motion in aquaporins. Due to the large system size, the time scale for these simulations was relatively short (lOps), but the influences of key residues and macrodipoles on the short time motions of the ions could be examined. [Pg.417]

One limitation of the one-solubility parameter model is that it assumes that the solute can only interact with the organic matter through London forces. Although this assumption may be reasonable for SOM, DOM is typically more polar and can participate in other types of van der Waals interactions. These include permanent dipole-induced dipole (Debye) and permanent dipole-permanent dipole (Keesom) interactions in which the degree of binding that occurs depends on the polarizability of the DOM (Gauthier et al., 1987 Uhle et al., 1999). To account for these types of interactions Chin and Weber (1989) segregated the solubility parameter terms into three components to account for all these different types of molecular interactions to... [Pg.165]

A large variety of continuum models have been proposed and many are available in popular quantum chemical modeling packages. They differ in the sophistication of the procedure used to determine the shape of the cavity. In the simplest case, this is just a sphere, but most models nowadays use more tailored cavities (as in Figure 10.3), generated, for example, from the combination of a set of spheres placed around individual solute atoms. In most cases, the models include a relaxation of the electronic structure in response to the electric held created by the solvent around it, and in most cases this is then treated fully self-consistently. This effect can be quite important in some cases, as a polar solute may become considerably more polar due to interactions with a polar solvent. Different models are also parameterized in different ways. [Pg.471]

The polarization model is extended to account for additional interactions, not included in the mean field, such as the ion-hydration forces [7.8]. [Pg.512]

The polarization model is extended to account for the ion-ion and ion-surface interactions, not included in the mean field electrical potential. The role of the disorder on the dipole correlation length A, is modeled through an empirical relation, and it is shown that the polarization model reduces to the traditional Poisson Boltzmann formalism (modified to account for additional interactions) when X, becomes sufficiently small. [Pg.592]

To the extent that the polarization of physical atoms results in dipole moments of finite length, it can be argued that the shell model is more physically realistic (the section on Applications will examine this argument in more detail). Of course, both models include additional approximations that may be even more severe than ignoring the finite electronic displacement upon polarization. Among these approximations are (1) the representation of the electronic charge density with point charges and/or dipoles, (2) the assumption of an isotropic electrostatic polarizability, and (3) the assumption that the electrostatic interactions can be terminated after the dipole-dipole term. [Pg.102]

Future directions in the development of polarizable models and simulation algorithms are sure to include the combination of classical or semiempir-ical polarizable models with fully quantum mechanical simulations, and with empirical reactive potentials. The increasingly frequent application of Car-Parrinello ab initio simulations methods " may also influence the development of potential models by providing additional data for the validation of models, perhaps most importantly in terms of the importance of various interactions (e.g., polarizability, charge transfer, partially covalent hydrogen bonds, lone-pair-type interactions). It is also likely that we will see continued work toward better coupling of charge-transfer models (i.e., EE and semiem-pirical models) with purely local models of polarization (polarizable dipole and shell models). [Pg.134]

C Type C models go beyond type B by including polarization of the MM region also (for example through a dipole interaction model). [Pg.606]

There are a number of models for polarization of heterogeneous systems, many of which are reviewed by van Beek (23). Brown has derived an exact, though unwieldly, series solution using point probability functions (24). For comparison to spectra for the thermoplastic elastomers of interest here, the most useful model seems to be the one derived by Sillars (25) and, in a slightly different form, by Fricke (26). The model assumes a distribution of geometrically similar ellipsoids with major radii, r-p and rj which are randomly oriented and randomly distributed in a dissimilar matrix phase. Only non-specific interactions between neighboring ellipsoids are included in the model. This model includes no contribution from the polarization of mobile charge carriers trapped on the interfacial surfaces. [Pg.284]

In this model, a PFPE molecule is composed of a finite number of beads with different physical or chemical properties. For simplicity, we assume that all the beads, including the end-beads, have the same radius. Lennard-Jones and van der Waals potentials were used for nonpolar bead-bead and bead-wall interactions, respectively. For polar interactions, exponential potential functions were added to both end-bead end-bead and end-bead wall interactions. For the bonding potential between adjacent beads in the chain, a finitely extensible nonlinear elastic model was used. For example, PFPE Zdol can be characterized differently from PFPE Z by assigning the end-bead a polarity originating from the hydroxyl group in the chain end. [Pg.3085]

Once more the molecular-statistical method based on a microscopic model of the mi-croporous adsorbent leads to quite satisfactory agreement with the experimental data provided that the essential interactions of the adsorbed molecule with the adsorbent surface, including polarization and dispersion attraction, and short-range atom-atom repulsion, are taken into account. [Pg.565]


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See also in sourсe #XX -- [ Pg.324 ]




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