An ab initio molecular orbital study of the potential energy surface of the N2H → N2 + H system |
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| Authors: | Larry A. Curtiss David L. Drapcho John A. Pople |
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| Affiliation: | Chemical Technology Divison, Argonne National Laboratory, Argonne, Illinois 60439, USA;Department of Chemistry, Carnegie-Mellon Univesity, Pittsburgh, Pennsylvannia 15213, USA |
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| Abstract: | The N2H potential energy surface has been examined by ab initio molecular orbital theory using the 6-31G** basis set with correlation energy evaluated by Møller—Plesset perturbation theory to fourth order. The ΔE for N2H → N2 + H is ?14.4 kcal mol?1 and the barrier to dissociation is 10.5 kcal mol?1. Inclusion of zero-point vibrational energies reduces the barrier to 5.8 kcal mol?1. |
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