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Polarization model

The development of the methods described in Section 9.2 was an important step in modeling polarization because it led to accurate calculations of molecular polarizability tensors. The most serious issue with those methods is known as the polarization catastrophe since they are unable to reproduce the substantial decrease of the total dipole moment at distances close to contact as obtained from ab initio calculations. As noted by Applequist et al. [49], and Thole [50], a property of the unmodified point dipole is that it may originate infinite polarization by the cooperative interaction of the two induced dipoles in the direction of the line connecting the two. The mathematical origins of such singularities are made more evident by considering a simple system consisting of two atoms (A and B) with isotropic polarizabilities, aA and c b. The molecular polarizability, has two components, one parallel and one perpendicular to the bond axis between A and B,... [Pg.232]

Friesner RA (2006) Modeling polarization in proteins and protein-ligand complexes Methods and preliminary results. Adv Protein Chem 72 79-104... [Pg.248]

Ferenczy GG, Reynolds CA (2001) Modeling polarization through induced atomic charges. J Phys Chem A 105(51) 11470-11479... [Pg.248]

The exp-6 model is not well suited to molecules with large dipole moments. To account for this, Ree9 used a temperature-dependent well depth e(T) in the exp-6 potential to model polar fluids and fluid phase separations. Fried and Howard have developed an effective cluster model for HF.33 The effective cluster model is valid for temperatures lower than the variable well-depth model, but it employs two more adjustable parameters than does the latter. Jones et al.34 have applied thermodynamic perturbation theory to... [Pg.164]

Quinlan, M. A., C. M. Reihs, D. M. Golden, and M. A. Tolbert, Heterogeneous Reactions on Model Polar Stratospheric Cloud Surfaces Reaction of N205 on Ice and Nitric Acid Trihydrate, J. Phys. Chem., 94, 3255-3260 (1990). [Pg.178]

Graham, J. D., and J. T. Roberts, Interaction of HCI with Crystalline and Amorphous Ice Implications for the Mechanisms of Ice-Catalyzed Reactions, Geophys. Res. Lett., 22, 251-254 (1995). Graham, J. D J. T. Roberts, L. A. Brown, and V. Vaida, Uptake of Chlorine Dioxide by Model Polar Stratospheric Cloud Surfaces Ultrahigh-Vacuum Studies, J. Phys. Chem.., 100, 3115-3120 (1996a). [Pg.714]

Koehler, B. G L. S. McNeill, A. M. Middlebrook, and M. A. Tolbert, Fourier Transform Infrared Studies of the Interaction of HC1 with Model Polar Stratospheric Cloud Films, J. Geophys. Res., 98, 10563-10571 (1993). [Pg.716]

Tolbert, M. A., and A. M. Middlebrook, Fourier Transform Infrared Studies of Model Polar Stratospheric Cloud Surfaces Growth and... [Pg.723]

Tolbert, M.A., and Middlebrook, A.M. (1990) Fourier Transform infrared studies of model polar stratospheric cold surfaces growth and evaporation of ice and nitric acid/ice, J. Geophys. Res. 95, 22423-22431. [Pg.281]

Koehler, B.G., Middlebrook, AM., and Tolbert, M.A. (1992) Characterisation of model polar stratospheric cloud forts using Fourier transform infrared spectroscopy and temperature programmed desorption, J. Geophys. Res. 97,8065-8074. [Pg.281]

The indirect Coulomb force effect noted above had also been pointed out in a LT formula simulation study by Bruehl and Hynes (28) for a model AH B hydrogen-bonded complex in a model polar CH3CI solvent for a... [Pg.607]


See other pages where Polarization model is mentioned: [Pg.416]    [Pg.226]    [Pg.121]    [Pg.62]    [Pg.97]    [Pg.409]    [Pg.373]    [Pg.103]    [Pg.609]   
See also in sourсe #XX -- [ Pg.629 ]




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Atomic polar tensor model

Chemical shift tensors bond polarization model

Circular polarization modeling

Computational polarity modelling

Concentration polarization boundary layer model

Concentration polarization model

Conductor-polarized continuum model

Conductor-polarized continuum model CPCM)

Core polarization model

Counterion polarization models

Dynamic nuclear polarization modelling

Dynamic polarization model

Electric polarization reaction field model

Gel-polarization model

High polarization curve modeling

Hydrophobic-polar model, protein folding

Incorporating Polar Solvation with a Poisson---Boltzmann Model

Interaction model including polarization

Isodensity polarized continuum model

Lattice models hydrophobic-polar model

Ligand-polarization model

Magnetic-polarization model

Model hydrophobic-polar

Model mixed hydrophobic—polar

Modeling polarization effects

Models valence bond-polarized

Numerical simulations of solvation in simple polar solvents The simulation model

Onsager model, polar molecule dielectric

P. Sonnet, L. Stauffer and C. Minot FT modeling of Stark-tuning effect CO on polarized Pd

Parton model polarized

Polar Felkin-Anh model

Polar catastrophe model

Polar fluid model

Polar molecules, modelling

Polar solvent model

Polar surface area models

Polarity model

Polarizable continuum model iterative polarization

Polarization continuum model

Polarization curve model summary

Polarization curve modeling

Polarization curve performance modeling

Polarization model-predicted

Polarization shell model

Polarization simplified model

Polarization, topological models

Polarized continuum model

Polarized ion model

Prisma model polar compounds

Second-Order Polarization Propagator Approximation model

Secondary-structure phases of a hydrophobic-polar heteropolymer model

Self-consistent isodensity-polarized continuum model

Solvation studies polarized continuum model

Solvent Polarization Fluctuation Model

Solvent polarity modelling

The Polarization Limit Model

The Polarization Model

The Simple Polarization Model

The atomic polar tensor (APT) model

The dynamic polarization (DP) model

The parton model in polarized deep inelastic scattering

The spur model in polar solvents

Uniform polarization model

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