Article
Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2
Journal of Molecular Structure: THEOCHEM
(2008)
Abstract
High level electronic structure calculations predict the molecular mechanism of H2 elimination in the LiH + NH3 → LiNH2 + H2 reaction. Geometries and energies of stationary points are obtained using second-order perturbation theory (MP2) and coupled cluster CCSD(T) theory with the aug-cc-pVTZ basis set. The reaction proceeds via intermediate molecular LiNH4 complexes, namely HLi-NH3 (reactant side) and LiNH2-H2 (product side). Each reactant contributes one H atom to the product H2.
Keywords
- theoretical,
- investigation,
- mechanis,
- LiH,
- NH3,
- LiNH2,
- H2
Disciplines
Publication Date
January 1, 2008
Citation Information
T. Kar, Steve Scheiner and L. Li. "Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2" Journal of Molecular Structure: THEOCHEM Vol. 857 (2008) Available at: http://works.bepress.com/steve_scheiner/111/