Title

Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2

Document Type

Article

Journal/Book Title

Journal of Molecular Structure: TheoChem

Publication Date

5-2008

Publisher

Elsevier

Volume

857

Issue

1-3

First Page

111

Last Page

114

DOI

10.1016/j.theochem.2008.02.010

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 HLiNH3 (reactant side) and LiNH2H2 (product side). Each reactant contributes one H atom to the product H2.

Comments

http://www.sciencedirect.com/science/article/pii/S016612800800095X

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Published by Elsevier in Journal of Molecular Structure: TheoChem

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