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Infrared Spectroscopy of Ozone−Water Complex in a Neon Matrix

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journal contribution
posted on 10.05.2007, 00:00 by Masashi Tsuge, Kazuhide Tsuji, Akio Kawai, Kazuhiko Shibuya
Matrix isolation infrared spectroscopy has been applied to study an ozone−water complex of atmospheric interest. The complex was identified in the spectral region of three normal modes of ozone and water. Ab initio calculation at MP4(SDQ), QCISD, and CCSD(T) levels indicates the existence of only one stable conformer, which accords with the present experimental result. This conformer belongs to the Cs symmetry group where two molecular planes of ozone and water are perpendicular to the Cs symmetry plane. The binding energy was calculated to be 1.89 kcal/mol at the CCSD(T)/6-311++G(3df,3pd)//CCSD(T)/6-311++G(d,p) level of theory. The formation constant and atmospheric abundance of the ozone−water complex are estimated using the thermodynamic and spectroscopic data obtained.