Interpolated potential energy surface for abstraction and exchange reactions of NH
3
+ H and deuterated analogues |
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Authors: | Gloria E Moyano Michael A Collins |
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Institution: | (1) Research School of Chemistry, Australian National University, Canberra, ACT, 0200, Australia |
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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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Keywords: | Potential energy surface Reaction dynamics Interpolation Ammonia |
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