12 January 2004 Ultraviolet-light absorption and electron localization by ozone in the presence of water: nonempirical consideration
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Proceedings Volume 5311, 14th Symposium on High-Resolution Molecular Spectroscopy; (2004); doi: 10.1117/12.545705
Event: 14th Symposium on High-Resolution Molecular Spectroscopy, 2003, Krasnoyarsk, Russian Federation
Abstract
Neutral and negatively charged individual ozone molecule and its complexes with up to eight water molecules are modeled in the MCQDPT/CASSCF/6-31++G** approximation. The results of adiabatic interaction of the dissociation products of ozone in the third and two higher excited electronic states with a water molecule and small water clusters are considered. Two alternative channels leading to the formation of OH or HO2 radicals in a O(1D)+H2O system are found. The correlation diagram of the low-lying states of ozone is accordingly modified. The main product of the interaction between a singlet oxygen atom and a water cluster is determined to be hydrogen peroxide molecule. The problem of the excess electron localization by ozone in the presence of water molecules is also considered. An increase in the electron affinity of the neutral system and the electron detachment energy of the anion is treated in terms of a semiclassical solvation model.
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Yu. V. Novakovskaya, Nikolai F. Stepanov, "Ultraviolet-light absorption and electron localization by ozone in the presence of water: nonempirical consideration", Proc. SPIE 5311, 14th Symposium on High-Resolution Molecular Spectroscopy, (12 January 2004); doi: 10.1117/12.545705; http://dx.doi.org/10.1117/12.545705
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KEYWORDS
Ozone

Molecules

Chemical species

Oxygen

Hydrogen

Absorption

Systems modeling

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