Theoretical studies of the excited electronic states of the molecule ScI

Full text.The results of a study of some singlet and triplet states are obtained experimentally near infrared of scandium Monoiodide. The spectra have all been recorded with a Fourier transform spectrometer. The analysis of the dense rotational structures has been facilitated by the information obtained in laser induced fluorescence experiments. Theoretical calculation by the use of an ab initio calculation that will be first for this molecule and further information on the singlet and triplet stats estimated to be obtained for the molecule ScI. To investigate the electronic structure of the molecule ScI we will use the MOLPRO package. Molecular orbitals for ScI will be derived from Self Consistent field Calculations (SCF). Potential energy calculations have been performed for different molecular states, for numerous values of the inter-nuclear distance R. Spectroscopic constants have been derived for the bound states with a regular shape