VIBRATIONAL-SPECTRUM AND STRUCTURE OF LIOSI - AN INFRARED MATRIX-ISOLATION AND DENSITY-FUNCTIONAL THEORY STUDY

The lithium-silicon monoxide complex has been produced by codeposition of lithium atoms and silicon monoxide molecules with excess argon at low temperature and its geometrical, energetical and some electronic a nd spectroscopic properties have been calculated using the DFT method. The molecule has been experimentally characterized through the observ ation of all three fundamental vibrations and some isotopic effects (u sing Li-6/Li-7 substitution and Si-28/Si-29/Si-30 in natural abundance ). The experimental material supports fully the finding of DFT calcula tions, lending support to the prediction of bent structures for alkali -silicon monoxide complexes with an attachment of the alkali metal ont o the oxygen atom, and a highly ionic electronic structure.