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Issue 12, 1991
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Dissociation of NH3 to NH + H2

Abstract

The dissociation paths NH3→ NH + H2 have been investigated for the X1A1, Ã1A2 and ã3A2 electronic states of ammonia. Depending on the point group used to describe the dissociation, the NH3 electronic states correlate with different asymptotes: the electronic ground state with the a 1Δ(NH)+1Σ+g(H2) and X 3Σ(NH)+3Σ+u(H + H); the Ã1A2 state with a 1Δ, b 1Σ+, c 1Π(NH)+1Σ+g(H2) and X 3Σ(NH)+3Σ+u(H + H); the ã3A2 with X 3Σ(NH) and A 3Π(NH)+1Σ+g(H2), respectively. Parts of these dissociative paths of the potential-energy functions have been mapped using CASSCF ab initio wavefunctions. In the C2v structures the X 1A1 state possesses a high barrier reaching into the energy region of the Ã1A2 and B 1E″ states. No such barriers exist for the Ã1A2 and ã1A2 states. The X 1A1, Ã1A2 and the B 1E″ states as well as the ã3A2 and b 3E″ states of ammonia possess common conical intersections, leading to vibronic coupling effects among those states. The Ã1A2 dissociates mainly into NH2(X 2B1)+ H, the ã3A2 state into NH(X 3Σ)+ H2(X 1Σ+g) products.

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Article type: Paper
DOI: 10.1039/FT9918701809
J. Chem. Soc., Faraday Trans., 1991,87, 1809-1814

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    Dissociation of NH3 to NH + H2

    U. Mänz, E. Reinsch, P. Rosmus, H. Werner and S. O. Neil, J. Chem. Soc., Faraday Trans., 1991, 87, 1809
    DOI: 10.1039/FT9918701809

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