Absorption spectrum and assignment of the Chappuis band of ozone

New global diabatic potential energy surfaces of the electronic states B 1 1 and A 2 1 of ozone and the non-adiabatic coupling surface between them are constructed from electronic structure calculations. These surfaces are used to study the visible photodissociation in the Chappuis band by means of...

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Bibliographic Details
Published in:The Journal of chemical physics 2006-05, Vol.124 (20), p.204313-204313-13
Main Authors: Grebenshchikov, S. Yu, Schinke, R., Qu, Z.-W., Zhu, H.
Format: Article
Language:English
Subjects:
ABSORPTION SPECTRA
DISSOCIATION
ELECTRONIC STRUCTURE
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
OZONE
PHOTOLYSIS
PHOTON-MOLECULE COLLISIONS
QUANTUM MECHANICS
VIBRATIONAL STATES
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Summary:New global diabatic potential energy surfaces of the electronic states B 1 1 and A 2 1 of ozone and the non-adiabatic coupling surface between them are constructed from electronic structure calculations. These surfaces are used to study the visible photodissociation in the Chappuis band by means of quantum mechanical calculations. The calculated absorption spectrum and its absolute intensity are in good agreement with the experimental results. A vibrational assignment of the diffuse structures in the Chappuis band system is proposed on the basis of the nodal structures of the underlying resonance states.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2196881