VERTICAL AND ADIABATIC IONIZATION ENERGIES AND ELECTRON-AFFINITIES OF NEW SI(N)C AND SI(N)O (N=1-3) MOLECULES

Vertical and adiabatic ionization potentials (IPs) as well as electron affinities have been calculated for SiC, Si2C, Si3C, SiO, Si2O, and Si3O using five different sophisticated ab initio methods with large basis sets. The geometry and harmonic frequencies have been calculated at the second-order Moller-Plesset level. Results of the calculations using all five methods are in a good agreement among themselves (+/- 0.5 eV). The calculated vertical first IPs of SiC, Si2C, Si3C, and SiO molecules agree within 0.2 eV with experimental appearance potentials for these species.