Stick spectrum limitation

In the limit T - oc, the above expression gives rise to the stick spectrum and the height of the stick is equal to C 2. 

Formic acid adsorbed with near unit sticking probability on clean Fe(lOO). The reaction product spectrum for HCOOH on Fe(lOO) is shown in Fig. 17 (95). As with Cu( 110) the reaction proceeded via two steps, one which evolved Hj at 350 K and the other which formed, CO2, and CO at 490 K. A small amount of CO was evolved at 800 K due to the reaction of residual carbon and oxygen atoms on the surface. From these results it was concluded that CO, H2, and CO2 were formed by a common rate-limiting step at 490 K. Since the H2/H2 TPD peak appears at 400 K and below, this step was determined to be a surface reaction. No water was formed. Evidently the reaction proceeded by the pathways... 

Figure 15 presents an overview of the simulated spectrum (T = 298.15 K) with TROVE [81] and experimental absorption spectra of SO3 for the whole simulation range up to 4000 cm It reveals the gaps and limitations of the available experimental data. Finally, Fig. 16 presents a detailed comparison for all the bands from the three spectral regions studied in this work in the form of stick diagrams. The simulated intensities based on the new ab initio DMSs are in very good qualitative agreement with the experiment. 

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