Engineering Physics Annotation << Back ESTIMATION OF THE IONIZATION POTENTIALS OF HYDROCARBONS DERIVED FROM PERYLENE ON INTEGRAL CHARACTERISTICS IN SPECTRAL DENSITY DISTRIBUTION FUNCTIONS M.YU. DOLOMATOV, E. A. KOVALEVA, N.KH. PAYMURZINA This work presents a phenomenological approach to estimatingionization potentials of hydrocarbons derived from perylene on integral characteristics in spectral density distribution functions.For the phenomenological estimationof the contribution of –* transitions is proposed relative empirical autocorrelation parameter μ, which characterizes the fraction of radiation absorption in the Ultravioletspectroscopy to the whole electronic absorption spectrum.The integral parameter μ was calculated via the autocorrelation function of the electron spectrum. It is shown that the ionization potentials calculated by the Koopmans ‘ theorem within the limited Hartree-Fock method RHF 6-31G(d,p) full geometry optimization of the molecules correlated well with μ-parameter.Considered in the present work the approach can be used for approximate estimation of the energy of molecular orbitals and the work function of electrons of the polycyclic aromatic hydrocarbons. Keywords: hydrocarbonsderivedfromperylene, electron absorption spectra, relative empiric autocorrelation parameter μ, ionization potentials. Contacts: E-mail: kovaleva-ugntu@yandex.ru, E-mail: paimurzina@inbox.ru Pp. 53-57.