Intermolecular potentials electrostatic energy

In this expression, the dipole dipole interactions are included in the electrostatic term rather than in the van der Waals interactions as in Eq. (9.43). Of the four contributions, the electrostatic energy can be derived directly from the charge distribution. As discussed in section 9.2, information on the nonelectrostatic terms can be deduced indirectly from the charge density. The polarizability a, which occurs in the expressions for the Debye and dispersion terms of Eqs. (9.41) and (9.42), can be expressed as a functional of the density (Matsuzawa and Dixon 1994), and also obtained from the quadrupole moments of the experimental charge density distribution (see section 12.3.2). However, most frequently, empirical atom-atom pair potential functions like Eqs. (9.45) and (9.46) are used in the calculation of the nonelectrostatic contributions to the intermolecular interactions. 

Between the wall of the cell and any ions (H+, H30+, H502+) forces of supermolecular hydrogen P-bonds and electrostatic y-bonds operate (see Fig. 2). Surfaces of intermolecular potential energy have been calculated by density functional method stated in our paper [6], Necessary data about spatial distributions of electron charge density inside framework of aqua multiparticle had been taken from calculations of aquatic ions and the ring of water (H20)n by using of standard molecular orbital method in the minimal basis set (STO-3G). Results of calculations are shown in Table 1. 

Higher + Electronic + Interaction with the environment Spatio-temporal structure (flexibility, conformation) Electronic properties (electron distribution, polarizability, ionisation) Solvation, hydration, partitioning, intermolecular interactions Conformational energy diagrams, computer display Molecular orbitals, electrostatic potential maps Computer display... 

R. J. Wheatley and J. B. O. Mitchell, /. Comput. Ghent., 15, 1187 (1994). Gaussian Multipoles in Practice—Electrostatic Energies for Intermolecular Potentials. 

Intemiolecular energy evaluation (H-bonding, electrostatic and van der Waals interactions) for a regular distribution of points on the selector and selectand surface (According to the Lipkowitz procedure), INTERMOLECULAR POTENTIAL ENERGY SURFACE... 

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