New results on methylalkali systems: Accurate vibrational study of methylsodium

N. Gohaud , Didier Bégué (1) , Claude Pouchan (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

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. © 2006 Elsevier B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

N. Gohaud, Didier Bégué, Claude Pouchan. New results on methylalkali systems: Accurate vibrational study of methylsodium. Chemical Physics Letters, 2006, 420 (4-6), pp.453-458. ⟨10.1016/j.cplett.2006.01.018⟩. ⟨hal-01598729⟩