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Quasiclassical trajectory study of the postquenching dynamics of by on a global potential energy surface
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10.1063/1.3488167
/content/aip/journal/jcp/133/16/10.1063/1.3488167
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/16/10.1063/1.3488167

Figures

Image of FIG. 1.
FIG. 1.

Structures of , , and saddle point on the ground PES, respectively, shown from top to bottom.

Image of FIG. 2.
FIG. 2.

Comparison between the relaxed potentials obtained from the PESs (solid lines) and calculated MRCI electronic energies (dashed lines) as a function of the distances between the center of mass of OH and or H and relative to the conical intersection value ( for and for ). The conical intersection shown here is of symmetry, one of 13 CoIs reported in Ref. 19. The stylized arrow depicts the adiabatic (red) and diabatic (blue) models we used, as described in the text.

Image of FIG. 3.
FIG. 3.

The curves from our fitted PESs and MRCI calculations illustrating one of , , and CoIs are shown as a function of distances between center mass of OH and , respectively, in (a), (b), and (c).

Image of FIG. 4.
FIG. 4.

The curves in nonplanar geometries of fitted PESs compared to MRCI results.

Image of FIG. 5.
FIG. 5.

Two views of the and coplanar PESs correlating with OH and OH , respectively, displayed as a function of the distance R between the centers of mass of the OH and moieties and the OH orientation angle .

Image of FIG. 6.
FIG. 6.

The distribution of initial (and conserved) total angular momenta of .

Image of FIG. 7.
FIG. 7.

OH rovibrational distributions from theory and experiment for OH (Ref. 14).

Image of FIG. 8.
FIG. 8.

Comparisons of OH rovibrational distributions between rounding down (solid lines) and rounding off (dashed lines) approaches.

Image of FIG. 9.
FIG. 9.

The calculated OH rotational distributions of for different types of symmetry.

Image of FIG. 10.
FIG. 10.

H atom translational energy distributions.

Image of FIG. 11.
FIG. 11.

Rotational energy distributions of product.

Image of FIG. 12.
FIG. 12.

The probabilities of overtones, (a) bending, (b) symmetric stretch, and (c) asymmetric stretch. 

Image of FIG. 13.
FIG. 13.

The calculated OH rovibrational distributions for OH .

Image of FIG. 14.
FIG. 14.

rovibrational state distributions.

Image of FIG. 15.
FIG. 15.

The D-atom and H-atom translational energy distributions.

Image of FIG. 16.
FIG. 16.

The probabilities of HOD overtones, (a) bending, (b) symmetric stretch, and (c) asymmetric stretch.

Tables

Generic image for table
Table I.

The structures, frequencies, and some energies for the stationary points and saddle point of present ground PES (Fig. 1) compared to MRCI/aVTZ and more accurate results.

Generic image for table
Table II.

The reactive to nonreactive branching ratios from separate 3 symmetries and an average result from them for both adiabatic and diabatic model, together with branching ratios for the abstraction to insertion pathways.

Generic image for table
Table III.

The vibrational state distributions for OH and from various symmetries of CoIs.

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/content/aip/journal/jcp/133/16/10.1063/1.3488167
2010-10-25
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiclassical trajectory study of the postquenching dynamics of OH AΣ2+ by H2/D2 on a global potential energy surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/16/10.1063/1.3488167
10.1063/1.3488167
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