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Abstract
Quantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies of 2.64 and 2.96 eV (470 and 419 nm) and are leading to the dissociation of the molecule. The two charge transfer states are accessible at vertical excitation of 4.91 and 5.22 eV (253 and 238 nm).
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Authors (3)
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Joseph Francisco
- Purdue University Department of Chemistry
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Sigrid Peyerimhoff
- Universität Bonn Institut für Physikalische und Theoretische Chemie
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- Accepted or Published Version
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.3080808
- License
- Copyright (2009 AIP Publishing)
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- Category:
- Articles
- Type:
- artykuł w czasopiśmie wyróżnionym w JCR
- Published in:
-
JOURNAL OF CHEMICAL PHYSICS
no. 130,
edition 8,
pages 1 - 4,
ISSN: 0021-9606 - Language:
- English
- Publication year:
- 2009
- Bibliographic description:
- Franz J., Francisco J., Peyerimhoff S.: Production of singlet oxygen atoms by photodissociation of oxywater// JOURNAL OF CHEMICAL PHYSICS. -Vol. 130, iss. 8 (2009), s.1-4
- DOI:
- Digital Object Identifier (open in new tab) 10.1063/1.3080808
- Verified by:
- Gdańsk University of Technology
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