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

Isabelle Baraille (1) , C. Larrieu , Alain Dargelos (1) , M. Chaillet

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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.

Mots clés: Density functional theory; Hydrogen bonding; Electric dipole moments; Polymers; Ab initio calculations

Domaines: Chimie; Chimie théorique et/ou physique

Isabelle Baraille, C. Larrieu, Alain Dargelos, M. Chaillet. A variational approach of the calculation of Franck-Condon factors: the F2BO emission spectrum.. Chemical Physics, 2002, 282, pp.9-20. ⟨10.1016/S0301-0104(02)00679-1⟩. ⟨hal-01536031⟩