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

Authors

T. Kar
Steve Scheiner, Utah State UniversityFollow
L. Li

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

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

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure: TheoChem

Recommended Citation

Kar, T.; Scheiner, Steve; and Li, L., "Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2" (2008). Chemistry and Biochemistry Faculty Publications. Paper 218.
https://digitalcommons.usu.edu/chem_facpub/218