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Interpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues

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Abstract.

An ab initio interpolated potential energy surface for the hydrogen abstraction and exchange reactions between ammonia and a hydrogen atom is reported. The interpolation is constructed over a set of data points calculated at the unrestricted coupled cluster approximation, using single and double excitations, and including the triple excitations non-iteratively. New data point selection methods were used to improve the convergence and accuracy of the interpolated surface.

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Authors and Affiliations

  1. Research School of Chemistry, Australian National University, Canberra, ACT, 0200, Australia

    Gloria E. Moyano & Michael A. Collins

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  1. Gloria E. Moyano
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  2. Michael A. Collins
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Correspondence to Michael A. Collins.

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Moyano, G., Collins, M. Interpolated potential energy surface for abstraction and exchange reactions of NH 3 + H and deuterated analogues. Theor Chem Acc 113, 225–232 (2005). https://doi.org/10.1007/s00214-004-0626-8

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  • DOI: https://doi.org/10.1007/s00214-004-0626-8

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