Rotational effects on the dissociation dynamics of CHD3 on Pt(111)
Dissociation of methane on metal surfaces is of high practical and fundamental interest. Therefore there is currently a big push aimed at determining the simplest dynamical model that allows the reaction dynamics to be described with quantitative accuracy using quantum dynamics. Using five-dimension...
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| Hauptverfasser: | , , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
23 February 2016
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| In: |
Physical chemistry, chemical physics
Year: 2016, Jahrgang: 18, Heft: 11, Pages: 8174-8185 |
| ISSN: | 1463-9084 |
| DOI: | 10.1039/C5CP07898A |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1039/C5CP07898A Verlag, lizenzpflichtig, Volltext: https://pubs.rsc.org/en/content/articlelanding/2016/cp/c5cp07898a 
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| Verfasserangaben: | Gernot Füchsel, Phillip S. Thomas, Jurriaan den Uyl, Yesim Öztürk, Francesco Nattino, Hans-Dieter Meyer and Geert-Jan Kroes |
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| 245 | 1 | 0 | |a Rotational effects on the dissociation dynamics of CHD3 on Pt(111) |c Gernot Füchsel, Phillip S. Thomas, Jurriaan den Uyl, Yesim Öztürk, Francesco Nattino, Hans-Dieter Meyer and Geert-Jan Kroes |
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| 246 | 3 | 3 | |a Rotational effects on the dissociation dynamics of CHD 3 on Pt (111) |
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| 520 | |a Dissociation of methane on metal surfaces is of high practical and fundamental interest. Therefore there is currently a big push aimed at determining the simplest dynamical model that allows the reaction dynamics to be described with quantitative accuracy using quantum dynamics. Using five-dimensional quantum dynamical and full-dimensional ab initio molecular dynamics calculations, we show that the CD3 umbrella axis of CHD3 must reorient before the molecule reaches the barrier for C-H cleavage to occur in reaction on Pt(111). This rules out the application of the rotationally sudden approximation, as explicitly shown through a comparison with calculations using this approximation. Further, we suggest that the observed umbrella swing should strongly affect the sensitivity of C-H cleavage to the initial alignment of the molecule relative to the surface as found experimentally for closely related systems. We find very large differences in reactivity for molecules pre-excited to different rotational states, particularly if these states are associated with different orientations of the C-H bond. | ||
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