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Potential energy surface and reactive collisions for the system
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10.1063/1.3290950
/content/aip/journal/jcp/132/3/10.1063/1.3290950
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290950

Figures

Image of FIG. 1.
FIG. 1.

Minimum energy path (top panel) in eV for the PES of the ground state of . Four lower panels: contour plots of the PES as a function of the two Jacobi distances, and obtained in reactant Jacobi coordinates for the angles , , , and (with ). The contours correspond to 0, 0.8, 1.3, 1.5, 2, 3, and 4 eV.

Image of FIG. 2.
FIG. 2.

Lower panel: calculated MEP for the insertion of in . Only the states of and symmetry are displayed for clarity. Top panel: energy of the , , and orbitals obtained along the MEP. The contributions of the Au atomic orbitals at long distances are included.

Image of FIG. 3.
FIG. 3.

Amplitudes of the , , and for different values along the MEP of Fig. 2.

Image of FIG. 4.
FIG. 4.

Comparison between WP and QCT reaction probabilities obtained at total angular momentum . Continue and dashed lines show WP and QCT results, respectively. Top panel: total and vibrational reaction probabilities as a function of collision energy. Bottom panel: rotational probabilities obtained using WP and QCT calculations for some selected energies and final vibrational state .

Image of FIG. 5.
FIG. 5.

Evolution of internuclear distances with time for a collision energy of 1.8 eV (top panel) and 3 eV (bottom panel).

Image of FIG. 6.
FIG. 6.

reactive cross sections obtained with the QCT method. Top panel: total and vibrationally resolved reaction cross section as a function of collision energy. Bottom panel: rotationally resolved cross sections for some selected energies and states.

Image of FIG. 7.
FIG. 7.

Total and vibrationally resolved DCSs of the reaction for selected collision energies.

Image of FIG. 8.
FIG. 8.

Top panel: fraction of the available energy of products in vibration, rotation, or translation. Bottom panel: probability of reaching a given value, interpreted as the insertion probability, as a function of collision energy.

Tables

Generic image for table
Table I.

Comparison of the energy levels of neutral gold.

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Table II.

Comparison of the and spectroscopic constants.

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Table III.

Stationary points of the fitted ground electronic state.

Generic image for table
Table IV.

Electronic configurations and main coefficients for the expansion of the icMRCI wave function for the lowest electronic states of the in the point group at the conical intersection between the and states.

Generic image for table
Table V.

Parameters used in the WP calculations in reactant Jacobi coordinates for the reaction.

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/content/aip/journal/jcp/132/3/10.1063/1.3290950
2010-01-15
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Potential energy surface and reactive collisions for the Au+H2 system
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290950
10.1063/1.3290950
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