Long-range electrostatics

Electrostatic Long Range Multipole Interactions, Penetration Effects... 

The studies discussed above have been concerned with ionic systems in the gas phase or in small clusters. This work has provided information about the structural and energetic properties of these systems as well as their reactions. However, the practical interest in these materials is in condensed phases. The inclusion of intermolecular interactions is essential for realistic descriptions of these materials. It is important to consider the electrostatic, long-range interactions. A practical way to consider these interactions is to perform simulations of solids or liquids with periodic boundary conditions. 

Our conclusion about existence of additional polarization of HB molecules follows from the relationship iiq > por for the fitted dipole moments pertinent, respectively, to VIB and LIB subensembles (see Tables V and VI). A similar conclusion is made in many works. Thus, the works Ruocco and Sette [36] and Sampoli et al. [37] refer to the electrostatic long-range interactions in Krasnoholovets [38] the spectrum of water around 200 cm-1 is ascribed to a strong ionic polarizability, since the pair potential of a water molecule is simulated in the form of an ionic crystal potential. We remind the reader that in our approach we postulate existence of oppositely charged molecules at both ends of the dimer shown in Fig. lb. 

Let us consider a system of N spherical particles, molecules or ions, of polarizability a,- and charge The potential energy due to the short-range contributions of the dispersion and repulsion forces is supposed to be independent of the electrostatic long-range forces. In a given spatial configuration, described by a set of position vectors r = rj,r2,. . ., r,v, the induced dipole moment of the particle i is... 

II. It converges to 5(r)5(r )/5 when for each terms of (4.210) the electrostatic (long-range) regime is considered through the condition (4.211) ... 

In addition to the short range strrface forces acting on contact it is necessary also to consider electrostatic long range forces in dielectrics. This is to say that in order... 

Figure 3 Time dependent root mean square (rms) deviation. from the starting crystal structure for the three different sets of multiple molecular dynamics (MMD) trajectories of the tRNA " anticodon hairpin, each using a different method for the evaluation of the electrostatic long-range interactions. The model increases in accuracy from the top graph to the bottom one...

The interatomic distance is / / . The simplest form of the electrostatic long-range interaction is a point charge term ... 

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