Low-lying excited states and photodissociation studies of cis-BrONO |
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| Authors: | Antonija Lesar Sa?a Kova?i? Milan Hodo??ek Margret G. Stadler Max Mühlh?user Sigrid D. Peyerimhoff |
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| Affiliation: | 1. Department of Physical and Organic Chemistry , Institute Jo?ef Stefan , Jamova 39, SI-1000 Ljubljana, Slovenia;2. Department of Physical and Organic Chemistry , Institute Jo?ef Stefan , Jamova 39, SI-1000 Ljubljana, Slovenia;3. Centre for Molecular Modeling , National Institute of Chemistry , Hajdrihova 19, SI-1000 Ljubljana, Slovenia;4. Department of Process Engineering and Environmental Technology , Management Centre Innsbruck , Egger-Lienz Strasse 120, A-6020 Innsbruck, Austria;5. Institut für Physikalische und Theoretische Chemie der Universit?t Bonn , Wegelerstrasse 12, 53115 Bonn, Germany |
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| Abstract: | A computational study of the low-lying singlet and triplet states of bromine nitrite, cis-BrONO, is presented. Calculations of excitation energies and oscillator strengths are reported using multi-reference configuration interaction, MRD-CI, methods in conjunction with the cc-pVDZ?+?sp and cc-pVTZ?+?sp basis sets. In agreement with recent experimental work the calculations find two important transitions, namely to the states 21 A′ at 3.99?eV and 41 A′ at 5.27?eV. The corresponding measurements obtained 3.87 and 5.44?eV, respectively. Both states show multi-reference character, representing a linear combination of 3a″?→?4a″ and 9a′?→?10a′ transitions. The potential energy curves for the Br+ONO dissociation are repulsive for both states indicating possible photodissociation. BrO+NO products are not favoured because the corresponding potential energy curves show barriers on the order of 0.5?eV. |
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