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Issue 11, 2009
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A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

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Abstract

State-to-state exact quantum probabilities of the N + N2 exchange reaction have been calculated on the recently proposed L4 potential energy surface fitted to high level ab initio points using full-dimensional time-independent quantum techniques. Thermal rate coefficient values calculated on L4 were found not to differ from those calculated on a previously proposed potential energy surface. On the contrary, state-specific reaction probabilities calculated on the two surfaces are shown to differ significantly. Arguments for attributing the difference to specific features of the considered potential energy surfaces are provided.

Graphical abstract: A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

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Publication details

The article was received on 24 Oct 2008, accepted on 18 Dec 2008 and first published on 03 Feb 2009


Article type: Paper
DOI: 10.1039/B818902A
Citation: Phys. Chem. Chem. Phys., 2009,11, 1752-1757
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    A comparison of the quantum state-specific efficiency of N + N2 reaction computed on different potential energy surfaces

    S. Rampino, D. Skouteris, A. Laganà, E. Garcia and A. Saracibar, Phys. Chem. Chem. Phys., 2009, 11, 1752
    DOI: 10.1039/B818902A

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