Experimental and Quantum Study of Adsorption of Ozone (O3) on Amorphous Water Ice Film

• Published in: The journal of physical chemistry. B Vol. 105; no. 2; pp. 449 - 454
• Main Authors: Borget, F, Chiavassa, T, Allouche, A, Aycard, J. P
• Format: Journal Article
• Language: English
• Published: American Chemical Society 18.01.2001
• Subjects: Chemical Sciences; or physical chemistry; Theoretical and
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp001785y

Ozone (O3) adsorption and desorption on amorphous water ice film is monitored by Fourier transform infrared spectroscopy (FTIR) using the temperature-programmed desorption (TPD) method. A single type of site is observed between O3 and ice which involves the dangling OH bonds of the amorphous ice. The O3 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 from Periodic Hartree−Fock (PHF) calculations using a density functional theory (DFT) evaluation of the electronic correlation energy. These calculations confirmed the electrostatic nature of the interaction forces. The dangling 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 the bulk and desorbs at the onset of the ice crystallization near 145 K.