Electronic Spectra And Structure Of Some Nitro-Molecules By RINDO-CI method

The electronic spectra and structure of cis-and trans-nitrous acid, nitro methane and nitro ethylene have been studied by RINDO-CI method. First the equilibrium geometries of the molecules have been calculated and these equilibrium geometries are used to predict the other properties. The calculated ground and excited state properties along with SoOT splitting and Rydberg transitions are compared with experimental and theoretical values. The results are in a good agreement with experimental values.