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

Wu, C. H.; Jones, G. J.

doi:10.1063/1.1648305

Journal Article

PreJuSER-38263

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

Wu, C. H. ; Jones, G. J.FZJ*

2004
American Institute of Physics Melville, NY

The journal of chemical physics 120, 5128 - 5132 (2004) [10.1063/1.1648305]

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Please use a persistent id in citations: http://hdl.handle.net/2128/1372 doi:10.1063/1.1648305

Abstract: The molecules Li(3)H and Li(4)H have been identified in mass-spectrometric measurements over solutions of hydrogen in liquid Li, and the gaseous equilibria of the reactions: Li(3)H+Li=Li(2)H+Li(2), Li(3)H+Li(2)=Li(2)H+Li(3), Li(3)H+Li=LiH+Li(3), Li(3)H+LiH=2Li(2)H, and Li(4)H+Li(2)=Li(3)H+Li(3) have been measured. Density functional calculations of Li(n)H molecules (n=3-6) provide structures, vibrational frequencies, ionization energies, and free energy functions of these molecules, and these are used to estimate the enthalpies of these reactions and the atomization energies of Li(3)H (119.4 kcal/mol) and Li(4)H (151.8 kcal/mol).

Keyword(s): J

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