An MRCI investigation of the electronically excited states of difluorocarbene and its monovalent ions

Jiri Czernek (1) , Oldrich Zivny (2)

1 IMC / CAS - Institute of Macromolecular Chemistry of the Czech Academy of Sciences
2 FEEC / BUT - Faculty of Electrical Engineering and Communication [Brno]

The MRCI/CBS computational protocol was employed to describe the low-lying electronic states of CF2 in excellent agreement with experiment. Also of interest for modeling the fluorocarbon plasmas are the difluorocarbene ions, and the geometries, adiabatic excitation energies and orbital characteristics of their electronically excited states were established. Most of the transitions leading to the excited states were found to be monoelectronic and, for the dipole-allowed ones, the oscillator strengths and radiative lifetimes were predicted to aid in the spectroscopic studies.

Mots clés: Physical Sciences

Jiri Czernek, Oldrich Zivny. An MRCI investigation of the electronically excited states of difluorocarbene and its monovalent ions. Molecular Physics, 2008, 106 (14), pp.1761-1765. ⟨10.1080/00268970802275603⟩. ⟨hal-00513219⟩