Royal Society of Chemistry

Figure 1.5

Comparisons between experimental results (●) and theoretical results (−•−) obtained using the two transition state approach (a) for CN+NH342a and (b) for CH+NH3.43 The calculations make use of the results of ab initio calculations of the MEP. For CN+NH3, the fainter lines show the results of changing the energy of the inner transition state by±300 cm−1 The inserts show the maxima and minima along the MEPs and the structures at these points on the PESs.

Comparisons between experimental results (●) and theoretical results (−•−) obtained using the two transition state approach (a) for CN+NH₃^42a and (b) for CH+NH₃.⁴³ The calculations make use of the results of ab initio calculations of the MEP. For CN+NH₃, the fainter lines show the results of changing the energy of the inner transition state by±300 cm⁻¹ The inserts show the maxima and minima along the MEPs and the structures at these points on the PESs.

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