SEMI-EMPIRICAL INVESTIGATION OF ELECTRONIC, VIBRATIONAL AND THERMODYNAMIC PROPERTIES OF PERYLENE MOLECULE (C20H12)

This work investigates computationally the spectroscopic and thermodynamics properties of the perylene molecule (C20H12) in the gas phase by utilizing a semi-empirical method [Hyper Chem8.0 and WinMopac7.0] programs, via (MNDO-PM3). This method is providing more simplicity and quick performance. The electronic properties such as total energy, dissociation energy, molecular orbital, ionization potentials, electronic affinity, and energy gap were calculated. However, vibration analysis and UV-visible spectra have been calculated. Moreover, the thermodynamic properties at the standard temperature such as heat of formation, entropy, enthalpy, heat capacity, and Gibbs free energy were calculated.