ON THE CALCULATION OF THE OPTICAL AND REACTIVE PROPERTIES OF THE POLYCYCLIC AROMATIC HYDROCARBONS (PAHS), BY USING THE FROZEN SPIN MOLECULAR ORBITAL (SMO) HARTREE-FOCK (HF) APPROACH

Abstract

The polycyclic aromatic hydrocarbons (PAHs) are chemical compounds of obvious technical and medical interest. In the present work, we analyze the optical and reactive properties of several small (6–50 Carbon atoms) and large (100–5000 Carbon atoms) irregular PAHs. These properties have been calculated by using the (Frozen) spin molecular orbital (SMO) Hartree-Fock (HF) approach, referred to as FHF, because of its high computational efficiency. There is a reasonable agreement of our results with those previously obtained by other authors. The FHF approach is (about 1000 times) faster than the conventional semi-empirical methods, and only requires the chemical formula of the PAH as input.