1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Exact state-to-state quantum dynamics of the reaction on model potential energy surfaces
Rent:
Rent this article for
USD
10.1063/1.2964103
/content/aip/journal/jcp/129/6/10.1063/1.2964103
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2964103

Figures

Image of FIG. 1.
FIG. 1.

The exit channel van der Waals wells for PES-III (dashed line) and PES-IV (solid line). The potentials are plotted for the collinear FHD configuration as functions of the H–D internuclear distance. The HF internuclear distance is held fixed to the asymptotic equilibrium value of 1.735 bohr. To facilitate the comparison of the well shapes the zeros are fixed to the bottom energies of the respective HF diatomic curves.

Image of FIG. 2.
FIG. 2.

ICSs summed over all open rotational states of the vibrational channel as a function of the translational collision energy . Red and blue lines refer to calculations employing PES-III and PES-IV, respectively. Contributions are shown from the ground (dot-dashed lines) and the first excited (dashed lines) rotational states of the reactants, obtained by multiplying the ICSs of HD (,, and 1) by the estimated relative rotational population (0.82 and 0.18, respectively) in the molecular beam: Their sum is shown as solid lines. The green large circles are the experimental measurements scaled by an arbitrary factor.

Image of FIG. 3.
FIG. 3.

DCSs summed over all the open rotational states of the vibrational channel as a function of the translational collision energy and of the scattering angle. Lower and upper panels refer to the reaction of the ground and the first rotational excited state of the HD molecule respectively. The results shown have been calculated using PES-IV.

Image of FIG. 4.
FIG. 4.

Normalized DCSs summed over all open rotational states of the vibrational channel as a function of the scattering angle. Different values of the collision energies are reported in the panels. Red and blue lines refer to calculations employing PES-III and PES-IV, respectively. Dashed lines are the results using only , while solid lines are obtained summing the relative contributions of and 1 on the basis of the estimated rotational population (0.82 and 0.18, respectively) in the molecular beam. Dot-dashed lines refer to translationally averaged calculations (see text) and green dotted lines are the experimental data. For graphical reasons we have divided by two all the theoretical and experimental curves for the first collision energy.

Image of FIG. 5.
FIG. 5.

Normalized product rotational distributions of the vibrational channel averaged over the rotational states of the reactants (see caption Fig. 4). Different values of the collision energies E are reported in each panel. Red and blue circles refer to calculations employing PES-III and PES-IV, respectively. Small green circles are the experimental data. Lines connecting circles are drawn only to help the eye to follow the theoretical trends.

Image of FIG. 6.
FIG. 6.

State-to-state reaction probabilities as functions of the total angular momentum and of the rotational quantum number for the reaction . In the upper and lower panels results are reported for the collision energies of 0.66 kcal/mol and 1.18 kcal/mol respectively. The PES used is PES-IV.

Image of FIG. 7.
FIG. 7.

state-to-state reaction probabilities as functions of the collision energy and of the rotational quantum number for the reaction . In the upper and lower panels results are reported for PES-IV and PES-III, respectively.

Tables

Generic image for table
Table I.

Energies (in kcal/mol) of the critical features of PES-III and PES-IV.

Loading

Article metrics loading...

/content/aip/journal/jcp/129/6/10.1063/1.2964103
2008-08-11
2014-04-25
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/6/10.1063/1.2964103
10.1063/1.2964103
SEARCH_EXPAND_ITEM