Simulation of the Ã2Σ+–X̃2Π absorption and emission spectra of the SiCCl radical

Abstract

The potential energy surface of the state and the transition dipole moments of the SiCCl radical have been calculated ab initio using multireference configuration interaction approaches. The rovibrational states of the state have been computed with the EVEREST code and, together with the previously calculated rovibronic states of the 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 electronic ground state has been completed.