A variational approach of the calculation of Franck–Condon factors: the F2BO emission spectrum

The authors present a new variational method to calc. the Franck-Condon factors beyond the harmonic approxn. This approach is successfully applied to the F2BO emission spectrum, rationalizing the exptl. data available on this mol. system. The natures of the 2 12A1 X~(12B2) and 12A1 12B1 emission ban...

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Bibliographic Details
Published in:Chemical physics 2002-08, Vol.282 (1), p.9-20
Main Authors: Baraille, I, Larrieu, C, Dargelos, A, Chaillet, M
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Theoretical and
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Summary:The authors present a new variational method to calc. the Franck-Condon factors beyond the harmonic approxn. This approach is successfully applied to the F2BO emission spectrum, rationalizing the exptl. data available on this mol. system. The natures of the 2 12A1 X~(12B2) and 12A1 12B1 emission bands were studied. It appears that only the latter transition has a vibronic structure due, essentially, to the 1st 3 vibrational states.
ISSN:0301-0104
DOI:10.1016/S0301-0104(02)00679-1