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Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H2O + D reaction
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10.1063/1.3701266
/content/aip/journal/jcp/136/14/10.1063/1.3701266
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3701266
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The reagent Jacobi coordinates (R, r 1, r 2, θ1, θ2, φ) for the AB + CD diatom-diatom arrangement, and product Jacobi coordinates for the A + BCD atom-triatom arrangement. Δ is the angle between and .

Image of FIG. 2.
FIG. 2.

The norm of source term ξ p (t) defined in Eq. (3) as a function of propagation time.

Image of FIG. 3.
FIG. 3.

Integral cross sections for the title reaction on the XXZ PES obtained from the state-to-state calculations, in comparison with those obtained from total reaction probability calculations only with reactant coordinates, together with the ICS on the YZCL2 PES.

Image of FIG. 4.
FIG. 4.

Rotational distributions for product H2O molecule for E c = 0.2, 0.3, and 0.4 eV.

Image of FIG. 5.
FIG. 5.

The product H2O rovibrational distributions at E c = 0.2, 0.3, and 0.4 eV.

Image of FIG. 6.
FIG. 6.

H2O vibrational state populations as a function of collision energy.

Image of FIG. 7.
FIG. 7.

(a) The product H2O rovibrational energy measured from ground rovibrational level of H2O, together with the rotational energy, as a function of collision energy; (b) The fraction of total available energy for the reaction deposited in the rovibrational and rotational motion of H2O product.

Image of FIG. 8.
FIG. 8.

(a) DCS for collision energies from 0.15 up to 0.4 eV; (b) Product scattering angle distributions with DCS at backward direction normalized to 1.

Image of FIG. 9.
FIG. 9.

The H2O vibrational state resolved scattering angle distributions at collision energy of 0.2, 0.3, and 0.4 eV.

Image of FIG. 10.
FIG. 10.

DCS at E c = 0.2, 0.3, and 0.4 eV, in terms of surface plots for the product translational energy and angle distributions for the title reaction.

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/content/aip/journal/jcp/136/14/10.1063/1.3701266
2012-04-09
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H2O + D reaction
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/14/10.1063/1.3701266
10.1063/1.3701266
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