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Phys Chem Chem Phys. 2005 Aug 7;7(15):2867-73. Epub 2005 Jun 23.

Repulsive double many-body expansion potential energy surface for the reactions N(4S)+H2<-->NH(X3Sigma-)+H from accurate ab initio calculations.

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  • 1Departamento de QuĂ­mica, Universidade de Coimbra, 3004-535, Coimbra, Portugal.

Abstract

A single-sheeted DMBE potential energy surface is reported for the reactions N(4S)+H2<-->NH(X3Sigma-)+H based on a fit to accurate multireference configuration interaction energies. These have been calculated using the aug-cc-pVQZ basis set of Dunning and the full valence complete active space wave function as reference, being semi-empirically corrected by scaling the two-body and three-body dynamical correlation energies. The topographical features of the novel global potential energy surface are examined in detail, including a conical intersection involving the two first 4A'' potential energy surfaces which has been transformed into an avoided crossing in the present single-sheeted representation.

PMID:
16189605
[PubMed - indexed for MEDLINE]
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