Local ionization energies polarizability

Just as it is useful to have a local ionization energy, so would it be desirable, in the context of reactive behavior, to have a local polarizability, a(r). Reflecting the discussion earlier in this section, we have suggested that 7s(r) be viewed as an inverse measure of as(r) we focus upon the surface local ionization energy and surface local polarizability because the outermost electrons are expected to make the greatest contributions to a. The volume dependence that is so important on a macroscopic scale should not be a factor on the local level, which considers only infinitesimal volume elements dr. We have presented evidence in support of the concept expressed by equation 14 ... 

Some idea of the relative polarizabilities of various portions of the molecules in Table 8 can be obtained by looking at the group values in Table 7. However, a more detailed picture is provided by the variation of the local ionization energy 7s(r) over the molecular surface, if it is accepted that this is an inverse measure of local polarizability (equation 14). 

We have approached these multi-faceted systems by looking in particular at two local molecular properties the electrostatic potential, P(r) and Vs(r). and the local ionization energy, /s(r). In terms of these, we have addressed hydrogen bonding, lone pair-lone pair repulsion, conformer and isomer stability, acidity/basicity and local polarizability. We have sought to show how theoretical and computational analyses can complement experimental studies in characterizing and predicting molecular behavior. ... 

Jin P, Murray JS, Politzer P (2004) Local ionization energy and local polarizability. Int. J. Quantum Chem. 96 394-401... 

The average local ionization energy 7(r) has many interesting and significant aspects and applications. It is related to local temperature and atomic shell structure, it is linked to electronegativity and shows promise as a measure of local polarizability. It permits the characterization of bonds and radical sites, and - in conjunction with volume -the prediction of molecular and group polarizabilities. Finally, it is an effective guide to reactivity towards electrophiles, especially when complemented by the electrostatic potential. All of these areas continue to be studied. 

If the energy level of localized states in the polymer and the electrochemical potential of the polymer relative to the Fermi level in the metal is the driving force to contact electrification, the contact potential difference between a series of polymers and given metal should be a function of polymer ionization potential. This is because of the relationship between the Fermi level, Ep, ionization potential. Ip and polarizability, P. 

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