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Quasiclassical trajectory calculations of the reaction , , using full-dimensional triplet and singlet potential energy surfaces
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10.1063/1.2333487
/content/aip/journal/jcp/125/8/10.1063/1.2333487
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2333487
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic energy diagram for the reaction of . The energies indicated in the upper panel are from the DFT calculations and those in parentheses are from the PES fit. The corresponding molecular structures are indicated in the lower panel.

Image of FIG. 2.
FIG. 2.

Schematic energy diagram for the reaction of in the complex and products region. The energies indicated in the upper panel are from the DFT calculations and those in parentheses are from the PES fit. The corresponding molecular structures are indicated in the lower panel. The zero of energy is the asymptote.

Image of FIG. 3.
FIG. 3.

Time dependence of trajectories for the triplet reaction at an impact parameter of and initial relative collision energy of .

Image of FIG. 4.
FIG. 4.

Reaction cross sections for the products and as a function of initial relative kinetic energy.

Image of FIG. 5.
FIG. 5.

Time dependence of product branching ratios averaged over 500 trajectories on the singlet PES started at different minima (a) , (b) , with zero total angular momentum at a total energy of relative to . The curve labeled “complex” refers to the ratio of number of trajectories in complex region to the number of total trajectories.

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/content/aip/journal/jcp/125/8/10.1063/1.2333487
2006-08-23
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiclassical trajectory calculations of the reaction C+C2H2→l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/8/10.1063/1.2333487
10.1063/1.2333487
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