Ionization potentials energetic ordering

An important parameter is the ionization potential Ip. It is needed to model the energetics of p-doping, in which an electron is removed from the topmost valence levels (see Chapter 13), and also electrical contacts on CPs, in order to understand charge injection, and therefore Schottky barriers, field-effect transistors, and light-emitting diodes, which are studied in Section V. 

For most purposes, it suffices to have relative electrode potentials in order to gain the thermodynamic information being sought. This is a fortunate situation since the electrode potential for a half reaction cannot be measured. There are instances where it would be very desirable to be able to estimate the energy of such a reaction. Since the gas phase ionization reactions (39) and (40) can be studied, it is possible to relate the gas phase energetics, the ioniza-... 

Due to the development of methods for the production of cold cluster beams containing species up to C200, spectroscopic data on all-carbon molecules are now widely available. No direct structural or energetic information is available experimentally, and this has stimulated the application of computational methods in order to evaluate the geometric and electronic structures of these molecules, as well as to predict properties such as ionization potentials and vibrational frequencies. 

The study of the energetics of the charge transfer process from primary positive charge carriers of n-heptane and carbon tetrachloride to a variety of solutes showed that for differences in gas phase ionization potential, Alg < 0.8 eV, the rate constant, kct, was up to two orders of magnitude smaller than expected for a diffusion-con-trolled reaction (Mehnert et al., 1979, 1982). For Alg > 1 eV the rate constant leveled off at about 10 ° l/(mol s) (see Figure 27). 

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