Energy charge neutralization, description

These principles are phrased in the language of the ionic model, but they provide a simpler and more explicit description of stable structures than that given by the ionic model s energy minimization principle. Among the important ideas captured by Pauling s rules are those of local charge neutrality, the definition of electrostatic bond strength, and the rule of parsimony which is closely... 

As in a thermodynamic system description used for a normal solubility equilibrium calculation, the system contains a gas phase, if considered relevant for the problem at hand, an aqueous solution phase (external to the fibres), and a number of solid phases, which appear either with fixed stoichiometry or as solid solutions. The fibres are described as a separate aqueous phase. The thermodynamic data and stoichiometry for the solute species inside the fibre phase are identical to those describing the species in the external solution volume, with the exception that the charge of the species in the two aqueous phases must be defined separately. This will ensure that, given valid input values, charge neutrality will apply to both aqueous phases individually in the equilibrium composition calculated by Gibbs energy... 

The quantum mechanical calculations are carried out on a Pentium desktop computer with commercial software. The HYPERCHEM input files (H1N) for the various species contain charge densities and a complete description of the geometric and energy properties of the neutral molecule and anion. These compact files are an efficient way to store and communicate this information [1],... 

---