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Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para- including the open-shell character of the Cl atom
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10.1063/1.3290946
/content/aip/journal/jcp/132/3/10.1063/1.3290946
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290946

Figures

Image of FIG. 1.
FIG. 1.

Representative six-state reaction probabilities calculated from the product state-resolved -matrices for total angular momentum with initial states [Eq. (16)] (left panel) and (0,0,3/2,3/2,0,–) (right panel). The state-resolved information is obtained after boundary condition matching at and .

Image of FIG. 2.
FIG. 2.

Total reaction probabilities out of (left panel) and (0,0,1/2) (right panel) summed over final (and averaged over initial) and calculated in the full six-state model. The total probabilities obtained by the flux method and the product-arrangement state-resolved -matrices are nearly identical.

Image of FIG. 3.
FIG. 3.

Reaction DCSs from the six-state, two-state, and adiabatic models, summed over final state, out of initial states (left panels) and (0,0,1/2) (right panels) at collision energies of 0.2 and 0.4 eV.

Image of FIG. 4.
FIG. 4.

Reaction DCSs from the six-state, two-state, and adiabatic models, summed over final state, out of initial states (left panels) and (0,2,1/2) (right panels) at collision energies of 0.2 and 0.4 eV.

Image of FIG. 5.
FIG. 5.

Product rotational state-resolved ICSs at collision energies of 0.2, 0.3, and 0.4 eV from the adiabatic, the two-state, and the full six-state models out of initial states (left column) and (0,0,1/2) (right column).

Image of FIG. 6.
FIG. 6.

Similar to Fig. 4 but for reaction out of initial states (left column) and (0,2,1/2) (right column).

Image of FIG. 7.
FIG. 7.

Total ICSs from the adiabatic, the two-state, and the full six-state models over the collision energy range of [0.1, 0.4] eV out of initial states as (a); (0,2,3/2) (b); (0,0,1/2) (c); and (0,2,1/2) (d).

Image of FIG. 8.
FIG. 8.

Upper panel: collision-energy dependence of the differential reactive scattering cross sections, in the backward direction, summed over product vibrational and rotational levels for the reactions at . The squares and circles are the experimental data, and the lines display the full six-state theoretical results from the TDWP calculations on the CW PESs. Bottom panel: the ratio of the cross sections shown in the upper panel. The curve indicates the results of the theoretical calculations on the CW PESs within the six-state model, while the diamonds indicate the experimental results (Ref. 5).

Image of FIG. 9.
FIG. 9.

Angular distributions in the CM system at a collision energy of 4.75 kcal/mol for reaction of and with , as determined by crossed-molecular-beam experiments (Ref. 5, solid curves with error bars) and by our fully quantum wavepacket simulations within the six-state model (dashed curves). The calculated DCSs and the experimental angular distributions were arbitrarily normalized to the same value at . At a collision energy of 4.75 kcal/mol, the actual ratio of the and DCSs in the backward direction is (Fig. 8).

Tables

Generic image for table
Table I.

Numerical parameters for reactant Jacobi coordinate propagation, six-state model.

Generic image for table
Table II.

Numerical parameters for product Jacobi coordinate propagation, six-state model.

Generic image for table
Table III.

Numerical parameters for two-state model propagation.

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/content/aip/journal/jcp/132/3/10.1063/1.3290946
2010-01-21
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent wavepacket investigation of state-to-state reactive scattering of Cl with para-H2 including the open-shell character of the Cl atom
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/3/10.1063/1.3290946
10.1063/1.3290946
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