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Journal Electromagnetic Waves and Electronic Systems №2 for 2017 г.
Article in number:
Estimation of ionization potentials and electron affinity of molecules by spectra of electomagnetic radiation absorption with the statistical radiophysics methods
Keywords: ionization potential electron affinity autocorrelation function electronic spectra Hartree-Fock method
Authors:
M.Yu. Dolomatov - Dr. Sc. (Chem.), Professor, Head of Research Laboratory of Physics of Electron Process and Nanomaterials, Ufa State Petroleum Technological University; Department of Physical Electronic and Nanophysics, Bashkir State University (Ufa) E-mail: dolomatov@gmail.com K.F. Latypov - Assistant, Department of Physical Electronic and Nanophysics, Bashkir State University (Ufa) E-mail: kamil-latipov@rambler.ru
Abstract:
The statistical radiophysics methods were applied to the absorption spectra of electromagnetic radiation in the frequency range of 1.58×1015 Hz - 0.40×1015 Hz (corresponding to the visible and UV ranges 190−760 nm) to assess the ionization potentials (IP) and the electron affinity (EA) of molecules by its integral characteristics of signals. Considering absorption spectra as sets of excited electronic states and strongly correlated electron systems, the new effects have been revealed that connect the ionization potentials and the electron affinities of molecules to the integral auto-correlation functions (ACF). These effects have been proved by statistical studies of oxygen and nitrogen-containing molecular systems. These effects can be applied in molecular radiophysics and condensed matter physics to predict the work function, the band gap, and the energy of quasi-Fermi level of molecular systems and devices. The results of research are confirmed by statistical data processing and experiments in different organic molecular systems.
Pages: 54-61
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