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The roaming atom pathway in formaldehyde decomposition
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10.1063/1.2202241
/content/aip/journal/jcp/125/4/10.1063/1.2202241
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/4/10.1063/1.2202241
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Energy diagram of formaldehyde showing and transitions and including barriers for molecular and radical dissociation.

Image of FIG. 2.
FIG. 2.

dc sliced images of CO at (a) , , and (b) , .

Image of FIG. 3.
FIG. 3.

Translational energy distribution from images of Fig. 2 at (a) , , (b) , (solid), QCT (dashed).

Image of FIG. 4.
FIG. 4.

dc sliced images of CO at (a) , , (b) , , (c) , , and (d) , .

Image of FIG. 5.
FIG. 5.

Translational energy distribution from images of Fig. 4 (solid) and from QCT (dash) at (a) , , (b) , , (c) , , and (d) , . The combs for are use to assign odd rotational states of from for , for , for , and for .

Image of FIG. 6.
FIG. 6.

(Color) Correlation plot at from experiment (a) and from QCT simulations (b).

Image of FIG. 7.
FIG. 7.

(Color) A sample roaming trajectory yielding and . (a) Overview of entire trajectory; (b) close up of abstraction region. Note that the view in (b) is different from that in (a). H atom speeds are encoded in trajectory color and forces (direction and magnitude) are shown at intervals.

Image of FIG. 8.
FIG. 8.

Rotational state distribution of product for (a) , (b) , and (c) for CO probed at 28 (triangles), 15 (circles) and for QCT results integrated over all CO rotational levels (squares). The distributions in (a), (b), and (c) are arbitrarily scaled relative to one another.

Image of FIG. 9.
FIG. 9.

Selected potential contours in the region of the roaming H abstraction. Potential-energy values are reported in wave numbers relative to the formaldehyde minimum. (A) HCO is fixed in the formaldehyde equilibrium configuration and the CHH angle and H-H distance are scanned. (B) H–H distance is fixed at and in-plane and out-of-plane CHH angles are scanned.

Image of FIG. 10.
FIG. 10.

Potential contours as a function of abstracted H atom C–H distance and angle for fixed C–O distance, with roaming atom fixed at the indicated distance and fixed angle (see text). Potential-energy values are reported in wave numbers relative to the formaldehyde minimum.

Image of FIG. 11.
FIG. 11.

Roaming H-atom branching as a function of .

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/content/aip/journal/jcp/125/4/10.1063/1.2202241
2006-07-24
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The roaming atom pathway in formaldehyde decomposition
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/4/10.1063/1.2202241
10.1063/1.2202241
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