A theoretical study of the vibrational structure of the 2A1 band in NF3: Potential curves and Franck-Condon analysis

M. Papailhou , Claude Pouchan (1) , Alain Dargelos (1)

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

The potential energy surface of NF3 is interpreted by means of ab initio SCF CI calculations. The vibronic structure of the first 2A1 band is analyzed theoretically from an analytical function (polynomial + Gaussian) for the double-minimum potential. Frequencies and intensities computed within the Franck-Condon approximation are in agreement with experimental data. © 1989.

Domaines: Chimie théorique et/ou physique

M. Papailhou, Claude Pouchan, Alain Dargelos. A theoretical study of the vibrational structure of the 2A1 band in NF3: Potential curves and Franck-Condon analysis. Chemical Physics Letters, 1989, 155 (4-5), pp.406-412. ⟨10.1016/0009-2614(89)87177-5⟩. ⟨hal-01598792⟩