Overview of the reactive pathways of the GA and GAM molecule. The relative energetics of the equilibrium and TS have been calculated using the method. These values are corrected for harmonic zero point vibrational energy calculated by method. GAM is used as the zero for the energy while values with parenthesis use Tc GA as the zero. The stable Tc form of GA can produce and HC through TS1. GAM may dehydrate to GA through TS2 or form formic acid and DHC through TS3. The local mode peak position for the and calculated by method are also presented.
The experimental spectra observed for in the wavelength range of .
Decay of correlation for the transition for (a) GA and (b) GAM. The curves represents the fraction of trajectories of the ensemble remaining within the semiclassical energy bin for the state as a function of time. The values for (blue) and (pink) are listed for GA, and (red), (pink), and (blue) are listed for GAM. These values were obtained from the average of 100 trajectories for each respective OH excitation. The best fit for exponential decay curve is also shown.
(a) Snap shot of the trajectories showing hydrogen atom chattering for the transitions for GA and (b) energy as a function of the intrinsic reaction coordinate (IRC) of the carbene forming reaction of GA calculated using the .
(a) Snapshot of the trajectories showing hydrogen atom chattering for the transitions for GAM and (b) energy as a function of the intrinsic reaction coordinate (IRC) of the carbene forming reaction of GAM calculated using the .
Decay of correlation for the transition for the GA calculated using two different initial conditions. The sampling is given in blue and thermal sampling at 373 K is given in red. The best fit for exponential decay is also shown for the red calculations.
Comparison of ab initio results for stationary points of GA and GAM.
Comparison of ab initio barrier heights for carbenes .
Theoretical Frequencies and Integrated Absorption Cross Section (km/mol) for GA, calculated using the .
Theoretical frequencies and integrated absorption cross section (km/mol) for GAM, calculated using the .
Experimental frequencies and full width at half max for GA.
Experimental frequencies and full width at half max for GAM.
Percentage of trajectories exhibiting hydrogen atom chattering within 150 fs.
Article metrics loading...
Full text loading...