Simulation of of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical
Résumé
The potential energy surface of the Ã2Σ+ state and the X̃2Π−Ã2Σ+ transition dipole moments of the SiCCl radical have been calculated ab initio using multireference configuration interaction approaches. The rovibrational states of the Ã2Σ+ state have been computed with the EVEREST code and, together with the previously calculated rovibronic states of the X̃2Π electronic ground state, have been used to produce absorption and emission spectra. The simulated emission spectra compare very well with the experimental laser-induced fluorescence spectra. The assignment of the rovibronic energies of the Renner–Teller X̃2Π electronic ground state has been completed.
Mots clés
Variational techniques
Absorption and emission spectra
Calculations
Excited states
Ground state
Molecular physics
Potential energy
Potential energy surfaces
Quantum chemistry
Electronic ground state
Emission spectrums
Laser induced fluorescence
Multi reference configuration interactions
SiCCl
Transition dipole moments
Variational calculation
Emission spectroscopy