Energy diagram of formaldehyde showing and transitions and including barriers for molecular and radical dissociation.
dc sliced images of CO at (a) , , and (b) , .
Translational energy distribution from images of Fig. 2 at (a) , , (b) , (solid), QCT (dashed).
dc sliced images of CO at (a) , , (b) , , (c) , , and (d) , .
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 .
(Color) Correlation plot at from experiment (a) and from QCT simulations (b).
(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.
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.
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.
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.
Roaming H-atom branching as a function of .
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