Abstract
It is known that the ionization energy of molecules considerably depends on their size and the number of atoms in them. This dependence is usually described using empiric relationships. An analytical formula has been derived for the dependence of the ionization energy of a hydrocarbon molecule on its size and chemical composition. The model suggested considers the molecule energy in the form of an atomic charge functional. This model is an improved version of the empiric relationships currently available and is distinct from them in that it has a physical meaning and is more accurate. It has been shown that the formula derived describes experimental data over a sample of 667 molecules accurate to 0.5 eV in the energy interval 7–12 eV.
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This study was supported by the Russian Science Foundation, grant no. 21-79-00150.
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Translated by V. Isaakyan
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Bakulin, I.K., Orekhov, M.A. Basic Principles Underlying the Size Dependence of the Hydrocarbon Ionization Energy. J. Exp. Theor. Phys. 135, 611–616 (2022). https://doi.org/10.1134/S1063776122110012
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DOI: https://doi.org/10.1134/S1063776122110012