Quantum scattering calculations on the NH3+OH→NH2+H2O reaction

Abstract

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Dynamics study of the OH + NH3 hydrogen abstraction reaction using QCT calculations based on an analytical potential energy surface

“…To gain a deeper knowledge of the behaviour of the excitation function, we also performed QCT calculations on the PES-1996 11 classical analysis we found that the excitation function also presents a peak at low energies (although less pronounced), which seems to indicate that it is due to the nature of the PES rather than to quantized states. Therefore, whether this peak is a real feature or a consequence of the reduced-dimensional model and/or the PES used is an open question, which deserves more theoretical and/or experimental analysis.…”

“…11 Thus, when the reduced-dimensional QM calculations are compared with QCT results (obtained in the present paper) on the same PES-1996 surface, the approximations included in the methods are analyzed, and when the QCT results are compared on different surfaces, PES-1996 and PES-2012, the PES is analyzed.…”

“…A first set was run at room temperature for a direct comparison with the dynamics experiments of Butkovskaya and Setser, 10 and a second set was run at different collision energies for a more complete dynamics description, and for a direct comparison with the only theoretical study, a reduceddimensional quantum mechanical calculation. 11 The initial conditions were obviously different. In both cases, the maximum impact parameter, b max , was set by trial and error after testing it for a wide set of initial conditions, checking that the final results were not influenced by this parameter.…”

“…For comparison purposes, we also analyzed this property using QCT calculations based on the PES-1996 surface 11 ( Figure 10, dotted-dashed black lines). We find a very different behaviour.…”

“…Finally, Figure 1 shows the energy changes along the reaction path for the PES-2012. For comparison purposes exclusively, we also use the simplified surface developed by Nyman, 11 where the NH 2 fragment is treated as a pseudoatom, Q,…”