Structures of , , and saddle point on the ground PES, respectively, shown from top to bottom.
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.
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).
The curves in nonplanar geometries of fitted PESs compared to MRCI results.
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 .
The distribution of initial (and conserved) total angular momenta of .
OH rovibrational distributions from theory and experiment for OH (Ref. 14).
Comparisons of OH rovibrational distributions between rounding down (solid lines) and rounding off (dashed lines) approaches.
The calculated OH rotational distributions of for different types of symmetry.
H atom translational energy distributions.
Rotational energy distributions of product.
The probabilities of overtones, (a) bending, (b) symmetric stretch, and (c) asymmetric stretch.
The calculated OH rovibrational distributions for OH .
rovibrational state distributions.
The D-atom and H-atom translational energy distributions.
The probabilities of HOD overtones, (a) bending, (b) symmetric stretch, and (c) asymmetric stretch.
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.
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.
The vibrational state distributions for OH and from various symmetries of CoIs.
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