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Quasiclassical trajectories on a finite element density functional potential energy surface: The reaction revisited
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10.1063/1.2359726
/content/aip/journal/jcp/125/16/10.1063/1.2359726
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2359726

Figures

Image of FIG. 1.
FIG. 1.

geometries of the stationary points on the PES of the system which are important in the dynamics of the reaction. Angles are given in degrees and bond lengths in angstroms.

Image of FIG. 2.
FIG. 2.

Distribution of the relative translational energy of the products for initial conditions corresponding to the crossed beam experiments.

Image of FIG. 3.
FIG. 3.

Distribution of the vibrational energy of for initial conditions corresponding to the crossed beam experiments.

Image of FIG. 4.
FIG. 4.

Distribution of relative translational energy of the products for thermal initial conditions .

Image of FIG. 5.
FIG. 5.

Distribution of vibrational energy of for thermal initial conditions .

Tables

Generic image for table
Table I.

Absolute energies (hartree) for the local minima, the saddle points, and several dissociation limits of the PES of the system which are relevant for the dynamics of the reaction. [The computed spin-orbit corrections are generally lower in absolute value than and are not included except for .]

Generic image for table
Table II.

Relative energies (kcal/mol) for the local minima, the saddle points, and several dissociation limits of the PES of the system, computed by the procedure of Sec. II B (Benchmark) at the level and corresponding to the FEM surface (Sec. II C and II D).

Generic image for table
Table III.

Classification of reaction events for the two sets of reaction conditions. Percentages of paths 1–3 are calculated with respect to the trajectories which lead to capture .

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/content/aip/journal/jcp/125/16/10.1063/1.2359726
2006-10-24
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiclassical trajectories on a finite element density functional potential energy surface: The C++H2O reaction revisited
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/16/10.1063/1.2359726
10.1063/1.2359726
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