New results on methylalkali systems: Accurate vibrational study of methylsodium

This paper presents results (structural parameters and anharmonic vibrational spectra) obtained for the methylsodium system at different levels of theory from DFT and post-HF [CCSD(T)] calculations. These theoretical results are faced with the existing experimental data. An interpretation of the experimental reference is proposed from our calculations about the monomer and the dimer compounds.