Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime

J.P. Dognon , Claude Pouchan (1) , Alain Dargelos (1) , J.P. Flament

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

The photoelectron spectrum of formaldoximie, CH2NOH, has been re-investigated with higher resolution and interpreted by, means of ab initio SCF Cl calculations. Calculations have confirmed that the states increase in energy as π1 < n1 < π2 < n2 and have shown the existence of a shake-up peak at ≈15 eV. The calculation of Franck-Condon factors allowed the interpretation of the observed vibrational structure. © 1984.

Domaines: Chimie théorique et/ou physique

J.P. Dognon, Claude Pouchan, Alain Dargelos, J.P. Flament. Ab initio CI study and vibronic analysis of the photoelectron spectra of formaldoxime. Chemical Physics Letters, 1984, 109 (5), pp.492-499. ⟨10.1016/0009-2614(84)80350-4⟩. ⟨hal-01598805⟩