Theoretical Studies of Hydronaphthyl Radicals Embedded in Naphthalene Single Crystal

Abstract

Optical transition energies of the 1-and 2-hydronaphthyl radicals have been calculated using the semi-empirical self-consistent-field method including the configuration interaction and the result has been used for the comparison of the ionization energy of the 1-and 2-hydronaphthyl radicals. It is found that transition energies calculated using the variable β method yield results which agree with experiments, not only for the first transition but also for the second and third transitions of the radicals and for the first transition of the radical ions. The calculation of the ionization potential is made using the Hush and Pople's relation and it was shown that the 1-hydronaphthyl radical has an ionization potential higher by 0.1 ~ 0.2 eV than the 2-hydronaphthyl radical. The charge transfer energy from the radicals to the host molecules in naphthalene crystal is discussed.