Stability and structure of LinH molecules (n=3–6): Experimental and density functional study

摘要: The molecules Li3H and Li4H have been identified in mass-spectrometric measurements over solutions of hydrogen liquid Li, the gaseous equilibria reactions: Li3H+Li=Li2H+Li2, Li3H+Li2=Li2H+Li3, Li3H+Li=LiH+Li3, Li3H+LiH=2Li2H, Li4H+Li2=Li3H+Li3 measured. Density functional calculations LinH (n=3–6) provide structures, vibrational frequencies, ionization energies, free energy functions these molecules, are used to estimate enthalpies reactions atomization energies (119.4 kcal/mol) (151.8 kcal/mol).