Experimental and quantum study of adsorption of ozone (O-3) on amorphous water ice film

Ozone (O-3) adsorption and desorption on amorphous water ice film is monito red by Fourier transform infrared spectroscopy (FTIR) using the temperature -programmed desorption (TPD) method. A single type of site is observed betw een O-3 and ice which involves the dangling OH bonds of the amorphous ice. The O-3 desorption occurs between 70 and 90 K and the associated desorption energy is 20 KJ/mol. This value is in good agreement with that estimated f rom Periodic Hartree-Fock (PHF) calculations using a density functional the ory (DFT) evaluation of the electronic correlation energy. These calculatio ns confirmed the electrostatic nature of the interaction forces. The dangli ng OH vibrational frequency shift is also calculated and is close to the 60 cm(-1) experimental value. A small amount of ozone is incorporated into th e bulk and desorbs at the onset of the ice crystallization near 145 K.