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António J. C. Varandas Odd-hydrogen: An account on electronic structure, kinetics, and role of water in mediating reactions with atmospheric ozone. Just a catalyst or far beyond? International Journal of Quantum Chemistry 114

Version of Record online: 21 NOV 2013 | DOI: 10.1002/qua.24580

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Odd-hydrogen, the family of hydrogen-oxygen radicals with a single H-atom, plays a crucial role in the atmosphere but this may be affected by the presence of water, another key atmospheric constituent. Despite their small sizes, an accurate description of their electronic, thermochemical and kinetic properties is challenging. While introducing a new accurate ab initio scheme for the study of odd-hydrogen with up to three O atoms, a systematic cost-effective approach is undertaken for larger species, naked or water-dressed.

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