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Time-dependent wave packet and quasiclassical trajectory study of the reaction at the state-to-state level
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10.1063/1.3125956
/content/aip/journal/jcp/130/19/10.1063/1.3125956
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3125956

Figures

Image of FIG. 1.
FIG. 1.

Total reaction probabilities at as a function of collision energy calculated using the RWP method for various initial rotational states of the radical for the title reaction. Dotted line: WP results obtained by Lin et al. (Ref. 4).

Image of FIG. 2.
FIG. 2.

Total reaction probabilities at as a function of collision energy calculated using the RWP (top panel) and QCT (bottom panel) methods for various initial vibrational states of the OH radical for the title reaction.

Image of FIG. 3.
FIG. 3.

Final state-resolved reaction probabilities at for the reaction at selected collision energies (0.05, 0.1, 0.5, 1.0 eV) obtained with the RWP (black squares) and QCT (open circles) methodologies.

Image of FIG. 4.
FIG. 4.

Final state-resolved reaction probabilities at for the reactions at selected collision energies (0.05, 0.1, 0.5, 1.0 eV) obtained with the RWP method (black squares) and QCT method (open circles).

Image of FIG. 5.
FIG. 5.

Final state-resolved reaction probabilities at for the reactions at selected collision energies (0.05, 0.1, 0.5, 1.0 eV) obtained with the RWP method (black squares) and QCT method (open circles).

Image of FIG. 6.
FIG. 6.

Integral cross sections as a function of collision energy for the reactions calculated by the RWP and QCT methods. Top panels: reactions. Bottom panels: reactions.

Image of FIG. 7.
FIG. 7.

Final state-resolved integral cross sections for the reactions at selected collision energies (0.05, 0.1, 0.5, 1.0 eV) calculated with the RWP method (black squares) and QCT method (open circles).

Image of FIG. 8.
FIG. 8.

Final state-resolved integral cross sections for the reactions at selected collision energies (0.05, 0.1, 0.5, 1.0 eV) calculated with the RWP method (black squares) and QCT method (open circles).

Image of FIG. 9.
FIG. 9.

Rotationally state-specific rate coefficients as a function of temperature for the reaction calculated with the RWP method (top panel) and the QCT method (bottom panel).

Tables

Generic image for table
Table I.

Parameters used in the RWP calculations (all parameters are given in a.u.).

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/content/aip/journal/jcp/130/19/10.1063/1.3125956
2009-05-19
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent wave packet and quasiclassical trajectory study of the C(P3)+OH(X Π2)→CO(X Σ1+)+H(S2) reaction at the state-to-state level
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/19/10.1063/1.3125956
10.1063/1.3125956
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