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Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state
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10.1063/1.4793395
/content/aip/journal/jcp/138/9/10.1063/1.4793395
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/9/10.1063/1.4793395

Figures

Image of FIG. 1.
FIG. 1.

Schematic plot of the stationary points located on the excited 12A PES of the C + OH collisional system.

Image of FIG. 2.
FIG. 2.

Total reaction probabilities as a function of the collision energy for the C(3P) + OH (X2Π, v = 0, j = 0) → CO(a3Π) + H (2S) reaction on its first excited electronic PES (12A) and for J = 0. Panels (a) and (b), respectively, show the results obtained in the present work using a TDQM method and the results obtained in Ref. 13 using both TIQM and QCT methods.

Image of FIG. 3.
FIG. 3.

Same as in Fig. 2 , but for different values of total angular momentum (J) as indicated in each panel.

Image of FIG. 4.
FIG. 4.

Same as in Fig. 3 , but with rotationally excited [OH (v = 0, j = 1)]. Panels (a)–(d) and (e)–(h), respectively, show the reaction probabilities for Ω = 0 (body-fixed z-component of J) and 1 and for selected values of J as indicated in each panel.

Image of FIG. 5.
FIG. 5.

Same as in Fig. 3 , but with reagent OH molecule in its first (panels (a)–(c)) and second (panels (d)–(f)) excited vibrational levels [OH (v = 1,2, j = 0)]. Panels (a)–(f) show the reaction probabilities for selected values of J as indicated in each panel.

Image of FIG. 6.
FIG. 6.

Initial state-selected integral reaction cross sections as a function of the collision energy for the C(3P) + OH (ɛ = X2Π, v = 0−2, j = 0−1) → CO(a3Π) + H (2S) reaction on its first excited electronic PES (12A). Panel (a) shows cross sections for the reagent in its ground (black) and first excited (red) rotational state. Similarly, panel (b) shows cross sections for the reagent in ground (black), first (red), and second (blue) excited vibrational state.

Image of FIG. 7.
FIG. 7.

Initial state-selected rate constants as a function of temperature for the C(3P) + OH (X2Π, v = 0−2, j = 0−1) → CO(a3Π) + H (2S) reaction on its first excited PES (12A). Panel (a) shows rate constants obtained in the present TDQM calculations and for the reagent j = 0 (solid line) and j = 1 (dashed line) rotational states. Similarly, panel (b) shows rate constants obtained for vibrationally ground (solid line), first (dashed line), and second (dotted-dashed line) excited levels of the reagent OH. Panel (c) compares the rate constants obtained in the present work (solid line) with those obtained in Ref. 13 by a TIQM method (dashed line) and the QCT method (dotted-dashed line).

Tables

Generic image for table
Table I.

Numerical definition of the coordinate grid, initial wavefunction and the damping function used to obtain converged dynamical results of the C + OH collisional system.

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/content/aip/journal/jcp/138/9/10.1063/1.4793395
2013-03-06
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/9/10.1063/1.4793395
10.1063/1.4793395
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