Insight into the photodissociation dynamical feature of conventional transition state and roaming pathways by an impulsive model
- Citation:
- Tsai, P-Y, Lin K-C. 2015. Insight into the photodissociation dynamical feature of conventional transition state and roaming pathways by an impulsive model. Journal of Physical Chemistry A. 119:29-38., Number 1
Abstract:
Without the need to construct complicated potential energy surfaces, a multicenter impulsive model is developed to characterize the dynamical feature of conventional transition state (TS) and roaming pathways in the photodissociation of formaldehyde, H2CO → CO + H2. The photofragment energy distributions (PED) resulting from the roaming mechanism are found to closely correlate to a particular configuration that lies close to the edge of the plateau-like intrinsic reaction coordinate, whereas such a PED is associated with the configuration at the saddle point when the conventional TS pathway is followed. The evaluated PED results are consistent with those by experimental findings and quasi-classical trajectory calculations. Following impulsive analysis, the roaming pathway can be viewed as a consequence of energy transfer events between several vibrational modes. For H2CO, the available energy initially accumulated at the C-H bond is transferred to other transitional mode(s) via stretching-bending coupling, and finally to the HH stretching. (Chemical Presented). © 2014 American Chemical Society.
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