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Dynamics and spectroscopy of vibrational overtone excited glyoxylic acid and 2,2-dihydroxyacetic acid in the gas-phase
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10.1063/1.3327839
/content/aip/journal/jcp/132/9/10.1063/1.3327839
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3327839

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

The experimental spectra observed for in the wavelength range of .

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

(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 .

Image of FIG. 5.
FIG. 5.

(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 .

Image of FIG. 6.
FIG. 6.

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.

Tables

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Table I.

Comparison of ab initio results for stationary points of GA and GAM.

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Table II.

Comparison of ab initio barrier heights for carbenes .

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Table III.

Theoretical Frequencies and Integrated Absorption Cross Section (km/mol) for GA, calculated using the .

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Table IV.

Theoretical frequencies and integrated absorption cross section (km/mol) for GAM, calculated using the .

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Table V.

Experimental frequencies and full width at half max for GA.

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Table VI.

Experimental frequencies and full width at half max for GAM.

Generic image for table
Table VII.

Percentage of trajectories exhibiting hydrogen atom chattering within 150 fs.

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/content/aip/journal/jcp/132/9/10.1063/1.3327839
2010-03-03
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamics and spectroscopy of vibrational overtone excited glyoxylic acid and 2,2-dihydroxyacetic acid in the gas-phase
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/9/10.1063/1.3327839
10.1063/1.3327839
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