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The dynamics of the reaction on an interpolated potential energy surface
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View: Figures


Image of FIG. 1.
FIG. 1.

Optimized structures of the stationary points at the level are shown. Bond lengths are indicated in angstroms and angles in degrees.

Image of FIG. 2.
FIG. 2.

The reaction scheme for is depicted. Relative energies of stationary points at the level are shown in , with the energy calculated using the triple zeta basis set given in parentheses.

Image of FIG. 3.
FIG. 3.

The calculated total cross section at a translational energy of is shown as a function of the size of the ab initio data set (with data points in the order originally added to the set). Error bars show one standard error.

Image of FIG. 4.
FIG. 4.

The total reaction cross section is shown as a function of the relative kinetic energy. QCT results from the original PES (◼) and from the PES with the energies replaced by those calculated with the triple zeta basis set (●). Single standard error uncertainties are similar to the symbol size. The Langevin cross sections using the polarizabilities calculated at the and QCISD/aug-cc-pVTZ levels are shown as short and long dashes, respectively.

Image of FIG. 5.
FIG. 5.

Reaction probability is shown as a function of impact parameter for collisions at relative kinetic energies of (▲), (○), and (◼). The error bars show a single standard error uncertainty. The Langevin critical impact parameters at these energies are 7.35, 5.56, and 4.65 Å, respectively, each indicated by a vertical dotted line.

Image of FIG. 6.
FIG. 6.

The internal energy distribution of the product from QCT calculations with an initial relative translational energy of is shown, relative to the equilibrium energy.

Image of FIG. 7.
FIG. 7.

The final average angular momentum of in nonreactive collisions is shown as a function of the impact parameter. The initial translational energy was and the fragment was initially irrotational. Results are shown for QCT calculations on PESs interpolating from 1300 to 2536 ab initio points.

Image of FIG. 8.
FIG. 8.

Total rotationally inelastic cross sections are shown as functions of the size of the data set for different final values of . Cross sections are shown for final values of (solid line), (dashed line), and (dotted line). The initial relative translational energies were (upper plot) and (lower plot). Error bars indicate a single standard error uncertainty. results are considered unreliable.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The dynamics of the H2+CO+ reaction on an interpolated potential energy surface